4-(cyclohexatrienylmethyl)cyclohexan-1-one

C13H15O+ — CID 135037622

IUPAC4-(cyclohexatrienylmethyl)cyclohexan-1-one
SMILESO=C1CCC(CC2=CC=[C+]C=C2)CC1
InChIInChI=1S/C13H15O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h2-5,12H,6-10H2/q+1
InChIKeyILZIDSSFSQHFRY-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.99
Rot. Bonds2

About 4-(cyclohexatrienylmethyl)cyclohexan-1-one

4-(cyclohexatrienylmethyl)cyclohexan-1-one (PubChem CID 135037622) has the molecular formula C13H15O+ and a molecular weight of 187.26 g/mol. Its IUPAC name is 4-(cyclohexatrienylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(cyclohexatrienylmethyl)cyclohexan-1-one
PubChem CID135037622
Molecular FormulaC13H15O+
Molecular Weight187.26 g/mol
Exact Mass187.11
IUPAC Name4-(cyclohexatrienylmethyl)cyclohexan-1-one
SMILESO=C1CCC(CC2=CC=[C+]C=C2)CC1
InChIInChI=1S/C13H15O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h2-5,12H,6-10H2/q+1
InChIKeyILZIDSSFSQHFRY-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(cyclohexatrienylmethyl)cyclohexan-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 4-(cyclohexatrienylmethyl)cyclohexan-1-one?
The IUPAC name of 4-(cyclohexatrienylmethyl)cyclohexan-1-one (CID 135037622) is 4-(cyclohexatrienylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-(cyclohexatrienylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-(cyclohexatrienylmethyl)cyclohexan-1-one is O=C1CCC(CC2=CC=[C+]C=C2)CC1.
What is the InChIKey of 4-(cyclohexatrienylmethyl)cyclohexan-1-one?
The InChIKey is ILZIDSSFSQHFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h2-5,12H,6-10H2/q+1.
What are the key properties of 4-(cyclohexatrienylmethyl)cyclohexan-1-one?
4-(cyclohexatrienylmethyl)cyclohexan-1-one has a molecular weight of 187.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexatrienylmethyl)cyclohexan-1-one is sourced from PubChem (CID 135037622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).