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

C19H34O3 — CID 11301366

IUPAC(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
SMILESCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15+/t16-,18+/m0/s1
InChIKeyKBHLNNQHHPFDSG-DBTFZPMKSA-N
MW310.48 g/mol
LogP4.92
Rot. Bonds12

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

(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one (PubChem CID 11301366) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
PubChem CID11301366
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
SMILESCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15+/t16-,18+/m0/s1
InChIKeyKBHLNNQHHPFDSG-DBTFZPMKSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.92
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-tetradecylideneoxolan-2-one?
The IUPAC name of (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one (CID 11301366) is (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one?
The canonical SMILES for (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one is CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one?
The InChIKey is KBHLNNQHHPFDSG-DBTFZPMKSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15+/t16-,18+/m0/s1.
What are the key properties of (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one?
(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one has a molecular weight of 310.48 g/mol, XLogP of 4.92, 12 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-tetradecylideneoxolan-2-one is sourced from PubChem (CID 11301366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).