(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one

C21H36O3 — CID 162941518

IUPAC(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,17-18,20,22H,1,4-16H2,2H3/b19-17+/t18-,20+/m0/s1
InChIKeySKYACYVVYMWRPR-PZTJZYIESA-N
MW336.52 g/mol
LogP5.48
Rot. Bonds14

About (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one

(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one (PubChem CID 162941518) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID162941518
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,17-18,20,22H,1,4-16H2,2H3/b19-17+/t18-,20+/m0/s1
InChIKeySKYACYVVYMWRPR-PZTJZYIESA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
CID 162910919
(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one
CID 163002911
(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 10662755
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
CID 71528693
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
CID 10879902
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945395
(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
CID 6712595
(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 163018544

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one (CID 162941518) is (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one is C=CCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is SKYACYVVYMWRPR-PZTJZYIESA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,17-18,20,22H,1,4-16H2,2H3/b19-17+/t18-,20+/m0/s1.
What are the key properties of (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one?
(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 336.52 g/mol, XLogP of 5.48, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 162941518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).