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

C15H26O3 — CID 102531316

IUPAC(3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)18-15(13)17/h11-12,14,16H,3-10H2,1-2H3/b13-11+/t12-,14+/m0/s1
InChIKeyQSSHGBYNUZHOCF-CLLPVZCOSA-N
MW254.37 g/mol
LogP3.36
Rot. Bonds8

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

(3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one (PubChem CID 102531316) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID102531316
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)18-15(13)17/h11-12,14,16H,3-10H2,1-2H3/b13-11+/t12-,14+/m0/s1
InChIKeyQSSHGBYNUZHOCF-CLLPVZCOSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.36
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-decylidene-4-hydroxy-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one (CID 102531316) is (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one is CCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is QSSHGBYNUZHOCF-CLLPVZCOSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)18-15(13)17/h11-12,14,16H,3-10H2,1-2H3/b13-11+/t12-,14+/m0/s1.
What are the key properties of (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one?
(3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 254.37 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 102531316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).