(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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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).