InChI=1/C20H30O4/c1-17-6-3-7-18(2,16(21)22)13(17)4-8-19-10-12-11-20(23,15(19)24-12)9-5-14(17)19/h12-15,23H,3-11H2,1-2H3,(H,21,22)/t12-,13-,14-,15+,17+,18-,19+,20-/m0/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	21105581
Empirical Formula:	C₂₀H₃₀O₄
Molecular Weight:	334.4498
Nominal Mass:	334 Da
Average Mass:	334.4498 Da
Monoisotopic Mass:	334.214409 Da

Molecule Adopted By Antony Williams

Systematic Name:

SMILES:

OC(=O)[C@@]5(C)CCC[C@]1(C)[C@@H]5CC[C@@]24C[C@H]3C[C@@](O)(CC[C@@H]12)[C@@H]4O3 Copy

InChI:

InChI=1/C20H30O4/c1-17-6-3-7-18(2,16(21)22)13(17)4-8-19-10-12-11-20(23,15(19)24-12)9-5-14(17)19/h12-15,23H,3-11H2,1-2H3,(H,21,22)/t12-,13-,14-,15+,17+,18-,19+,20-/m0/s1 Copy

InChIKey:

KVZUXTIZQSVUTI-VFJLVGHCBZ

Std. InChI:

InChI=1S/C20H30O4/c1-17-6-3-7-18(2,16(21)22)13(17)4-8-19-10-12-11-20(23,15(19)24-12)9-5-14(17)19/h12-15,23H,3-11H2,1-2H3,(H,21,22)/t12-,13-,14-,15+,17+,18-,19+,20-/m0/s1 Copy

Std. InChIKey:

KVZUXTIZQSVUTI-VFJLVGHCSA-N

Patents

Articles

Identifiers

Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB
Exptl. Prop.
Pred. Prop. (ChemAxon)

ACD/LogP:	2.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2	ACD/LogD (pH 7.4):	0
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	66.76 Å²
Index of Refraction:	1.588	Molar Refractivity:	89.314 cm³
Molar Volume:	265.475 cm³	Polarizability:	35.407 10^-24cm³
Surface Tension:	54.188 dyne/cm	Density:	1.26 g/cm³
Flash Point:	175.148 °C	Enthalpy of Vaporization:	88.144 kJ/mol
Boiling Point:	497.356 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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