3-methylidene-5-tridecyloxolan-2-one

C18H32O2 — CID 118708706

IUPAC3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1CC(CCCCCCCCCCCCC)OC1=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16(2)18(19)20-17/h17H,2-15H2,1H3
InChIKeyPLZXNCMTDJZMBC-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.56
Rot. Bonds12

About 3-methylidene-5-tridecyloxolan-2-one

3-methylidene-5-tridecyloxolan-2-one (PubChem CID 118708706) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-methylidene-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-tridecyloxolan-2-one
PubChem CID118708706
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1CC(CCCCCCCCCCCCC)OC1=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16(2)18(19)20-17/h17H,2-15H2,1H3
InChIKeyPLZXNCMTDJZMBC-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.56
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'}

Analyze 3-methylidene-5-tridecyloxolan-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 3-methylidene-5-tridecyloxolan-2-one?
The IUPAC name of 3-methylidene-5-tridecyloxolan-2-one (CID 118708706) is 3-methylidene-5-tridecyloxolan-2-one.
What is the SMILES notation for 3-methylidene-5-tridecyloxolan-2-one?
The canonical SMILES for 3-methylidene-5-tridecyloxolan-2-one is C=C1CC(CCCCCCCCCCCCC)OC1=O.
What is the InChIKey of 3-methylidene-5-tridecyloxolan-2-one?
The InChIKey is PLZXNCMTDJZMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16(2)18(19)20-17/h17H,2-15H2,1H3.
What are the key properties of 3-methylidene-5-tridecyloxolan-2-one?
3-methylidene-5-tridecyloxolan-2-one has a molecular weight of 280.45 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-tridecyloxolan-2-one is sourced from PubChem (CID 118708706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).