(3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one

C12H14O2 — CID 11435433

IUPAC(3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one
SMILESCC1=C/C(=C\C2=CCCCC2)C(=O)O1
InChIInChI=1S/C12H14O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h5,7-8H,2-4,6H2,1H3/b11-8+
InChIKeyPZOQIDZTLBRDFA-DHZHZOJOSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds1

About (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one

(3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one (PubChem CID 11435433) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one.

Molecular Properties

Compound Name(3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one
PubChem CID11435433
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one
SMILESCC1=C/C(=C\C2=CCCCC2)C(=O)O1
InChIInChI=1S/C12H14O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h5,7-8H,2-4,6H2,1H3/b11-8+
InChIKeyPZOQIDZTLBRDFA-DHZHZOJOSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-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)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one?
The IUPAC name of (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one (CID 11435433) is (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one.
What is the SMILES notation for (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one?
The canonical SMILES for (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one is CC1=C/C(=C\C2=CCCCC2)C(=O)O1.
What is the InChIKey of (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one?
The InChIKey is PZOQIDZTLBRDFA-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h5,7-8H,2-4,6H2,1H3/b11-8+.
What are the key properties of (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one?
(3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one has a molecular weight of 190.24 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(cyclohexen-1-ylmethylidene)-5-methylfuran-2-one is sourced from PubChem (CID 11435433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).