methyl (3E)-3-hexylidenecyclopentane-1-carboxylate

C13H22O2 — CID 5368782

IUPACmethyl (3E)-3-hexylidenecyclopentane-1-carboxylate
SMILESCCCCC/C=C1\CCC(C(=O)OC)C1
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-11-8-9-12(10-11)13(14)15-2/h7,12H,3-6,8-10H2,1-2H3/b11-7+
InChIKeyQOEOEDIVQKTPDN-YRNVUSSQSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds5

About methyl (3E)-3-hexylidenecyclopentane-1-carboxylate

methyl (3E)-3-hexylidenecyclopentane-1-carboxylate (PubChem CID 5368782) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl (3E)-3-hexylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-hexylidenecyclopentane-1-carboxylate
PubChem CID5368782
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl (3E)-3-hexylidenecyclopentane-1-carboxylate
SMILESCCCCC/C=C1\CCC(C(=O)OC)C1
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-11-8-9-12(10-11)13(14)15-2/h7,12H,3-6,8-10H2,1-2H3/b11-7+
InChIKeyQOEOEDIVQKTPDN-YRNVUSSQSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (3E)-3-hexylidenecyclopentane-1-carboxylate 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 methyl (3E)-3-hexylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl (3E)-3-hexylidenecyclopentane-1-carboxylate (CID 5368782) is methyl (3E)-3-hexylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl (3E)-3-hexylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl (3E)-3-hexylidenecyclopentane-1-carboxylate is CCCCC/C=C1\CCC(C(=O)OC)C1.
What is the InChIKey of methyl (3E)-3-hexylidenecyclopentane-1-carboxylate?
The InChIKey is QOEOEDIVQKTPDN-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-11-8-9-12(10-11)13(14)15-2/h7,12H,3-6,8-10H2,1-2H3/b11-7+.
What are the key properties of methyl (3E)-3-hexylidenecyclopentane-1-carboxylate?
methyl (3E)-3-hexylidenecyclopentane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-hexylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 5368782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).