3-hex-1-enylidene-5-methyloxolan-2-one

C11H16O2 — CID 134424214

IUPAC3-hex-1-enylidene-5-methyloxolan-2-one
SMILESCCCCC=C=C1CC(C)OC1=O
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h6,9H,3-5,8H2,1-2H3
InChIKeyJQNFURLQJZXLGN-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.59
Rot. Bonds3

About 3-hex-1-enylidene-5-methyloxolan-2-one

3-hex-1-enylidene-5-methyloxolan-2-one (PubChem CID 134424214) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-hex-1-enylidene-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-hex-1-enylidene-5-methyloxolan-2-one
PubChem CID134424214
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-hex-1-enylidene-5-methyloxolan-2-one
SMILESCCCCC=C=C1CC(C)OC1=O
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h6,9H,3-5,8H2,1-2H3
InChIKeyJQNFURLQJZXLGN-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.59
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-hex-1-enylidene-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 3-hex-1-enylidene-5-methyloxolan-2-one?
The IUPAC name of 3-hex-1-enylidene-5-methyloxolan-2-one (CID 134424214) is 3-hex-1-enylidene-5-methyloxolan-2-one.
What is the SMILES notation for 3-hex-1-enylidene-5-methyloxolan-2-one?
The canonical SMILES for 3-hex-1-enylidene-5-methyloxolan-2-one is CCCCC=C=C1CC(C)OC1=O.
What is the InChIKey of 3-hex-1-enylidene-5-methyloxolan-2-one?
The InChIKey is JQNFURLQJZXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h6,9H,3-5,8H2,1-2H3.
What are the key properties of 3-hex-1-enylidene-5-methyloxolan-2-one?
3-hex-1-enylidene-5-methyloxolan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-enylidene-5-methyloxolan-2-one is sourced from PubChem (CID 134424214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).