(2E)-2-heptylidenecyclopentan-1-one

C12H20O — CID 6441035

IUPAC(2E)-2-heptylidenecyclopentan-1-one
SMILESCCCCCC/C=C1\CCCC1=O
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h8H,2-7,9-10H2,1H3/b11-8+
InChIKeyPBNMXJOZTAVFCR-DHZHZOJOSA-N
MW180.29 g/mol
LogP3.64
Rot. Bonds5

About (2E)-2-heptylidenecyclopentan-1-one

(2E)-2-heptylidenecyclopentan-1-one (PubChem CID 6441035) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2E)-2-heptylidenecyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-heptylidenecyclopentan-1-one
PubChem CID6441035
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2E)-2-heptylidenecyclopentan-1-one
SMILESCCCCCC/C=C1\CCCC1=O
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h8H,2-7,9-10H2,1H3/b11-8+
InChIKeyPBNMXJOZTAVFCR-DHZHZOJOSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-heptylidenecyclopentan-1-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 (2E)-2-heptylidenecyclopentan-1-one?
The IUPAC name of (2E)-2-heptylidenecyclopentan-1-one (CID 6441035) is (2E)-2-heptylidenecyclopentan-1-one.
What is the SMILES notation for (2E)-2-heptylidenecyclopentan-1-one?
The canonical SMILES for (2E)-2-heptylidenecyclopentan-1-one is CCCCCC/C=C1\CCCC1=O.
What is the InChIKey of (2E)-2-heptylidenecyclopentan-1-one?
The InChIKey is PBNMXJOZTAVFCR-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h8H,2-7,9-10H2,1H3/b11-8+.
What are the key properties of (2E)-2-heptylidenecyclopentan-1-one?
(2E)-2-heptylidenecyclopentan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-heptylidenecyclopentan-1-one is sourced from PubChem (CID 6441035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).