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

C19H34O2 — CID 142746549

IUPAC(3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one
SMILESCCCCCCCCCCCCC/C=C1\C[C@H](C)OC1=O
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h15,17H,3-14,16H2,1-2H3/b18-15+/t17-/m0/s1
InChIKeyMQNVCCJFIZTUMX-XMGGNUPJSA-N
MW294.48 g/mol
LogP5.95
Rot. Bonds12

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

(3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one (PubChem CID 142746549) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one
PubChem CID142746549
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one
SMILESCCCCCCCCCCCCC/C=C1\C[C@H](C)OC1=O
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h15,17H,3-14,16H2,1-2H3/b18-15+/t17-/m0/s1
InChIKeyMQNVCCJFIZTUMX-XMGGNUPJSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5S)-5-methyl-3-tetradecylideneoxolan-2-one?
The IUPAC name of (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one (CID 142746549) is (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one.
What is the SMILES notation for (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one?
The canonical SMILES for (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one is CCCCCCCCCCCCC/C=C1\C[C@H](C)OC1=O.
What is the InChIKey of (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one?
The InChIKey is MQNVCCJFIZTUMX-XMGGNUPJSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h15,17H,3-14,16H2,1-2H3/b18-15+/t17-/m0/s1.
What are the key properties of (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one?
(3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one has a molecular weight of 294.48 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one is sourced from PubChem (CID 142746549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).