(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one

C17H30O3 — CID 10265812

IUPAC(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h13-14,16,18H,3-12H2,1-2H3/b15-13+/t14-,16+/m0/s1
InChIKeyNSMMPEJLOMMKCX-WPDDIUJQSA-N
MW282.42 g/mol
LogP4.14
Rot. Bonds10

About (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one

(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one (PubChem CID 10265812) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID10265812
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h13-14,16,18H,3-12H2,1-2H3/b15-13+/t14-,16+/m0/s1
InChIKeyNSMMPEJLOMMKCX-WPDDIUJQSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one with MolForge

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Related Compounds

Marliolide
CID 12311312
Subamolide A
CID 16104909
Isolinderanolide B
CID 53308122
Isoobtusilactone A
CID 6442493
Isomahubannolide-23
CID 46237230
(3E,4R,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 12311310
(3R,4S,5S)-4-hydroxy-3-[(1E,4E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hepta-1,4-dienyl]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179792
3-epi-Waol A
CID 101894909
(3E,4S,5R)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 145961679
Waol A FD-211
CID 10354084
(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11301366
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11681139

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one (CID 10265812) is (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one is CCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is NSMMPEJLOMMKCX-WPDDIUJQSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h13-14,16,18H,3-12H2,1-2H3/b15-13+/t14-,16+/m0/s1.
What are the key properties of (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 282.42 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 10265812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).