(3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one

C14H24O3 — CID 142746543

IUPAC(3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one
SMILESCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C14H24O3/c1-3-4-5-6-7-8-9-10-12-13(15)11(2)17-14(12)16/h10-11,13,15H,3-9H2,1-2H3/b12-10+/t11-,13+/m0/s1
InChIKeyGEZPUMOPKMBNPC-ZWRVYWDGSA-N
MW240.34 g/mol
LogP2.97
Rot. Bonds7

About (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one

(3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one (PubChem CID 142746543) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one
PubChem CID142746543
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one
SMILESCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C14H24O3/c1-3-4-5-6-7-8-9-10-12-13(15)11(2)17-14(12)16/h10-11,13,15H,3-9H2,1-2H3/b12-10+/t11-,13+/m0/s1
InChIKeyGEZPUMOPKMBNPC-ZWRVYWDGSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.97
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'}

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Related Compounds

CID 12311312
CID 12311312
CID 16104909
CID 16104909
CID 53308122
CID 53308122
CID 6442493
CID 6442493
CID 46237230
CID 46237230
CID 10265812
CID 10265812
CID 12311310
CID 12311310
CID 167653
CID 167653
CID 101894909
CID 101894909
CID 101028451
CID 101028451
CID 145961679
CID 145961679
CID 145963206
CID 145963206

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one?
The IUPAC name of (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one (CID 142746543) is (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one?
The canonical SMILES for (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one is CCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one?
The InChIKey is GEZPUMOPKMBNPC-ZWRVYWDGSA-N. The full InChI is InChI=1S/C14H24O3/c1-3-4-5-6-7-8-9-10-12-13(15)11(2)17-14(12)16/h10-11,13,15H,3-9H2,1-2H3/b12-10+/t11-,13+/m0/s1.
What are the key properties of (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one?
(3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one has a molecular weight of 240.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-4-hydroxy-5-methyl-3-nonylideneoxolan-2-one is sourced from PubChem (CID 142746543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).