2-benzylidene-4-ethylcyclohexan-1-one

C15H18O — CID 68642982

IUPAC2-benzylidene-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(=Cc2ccccc2)C1
InChIInChI=1S/C15H18O/c1-2-12-8-9-15(16)14(10-12)11-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3
InChIKeyYVCRNIKRHIMETR-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.85
Rot. Bonds2

About 2-benzylidene-4-ethylcyclohexan-1-one

2-benzylidene-4-ethylcyclohexan-1-one (PubChem CID 68642982) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-benzylidene-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-benzylidene-4-ethylcyclohexan-1-one
PubChem CID68642982
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name2-benzylidene-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(=Cc2ccccc2)C1
InChIInChI=1S/C15H18O/c1-2-12-8-9-15(16)14(10-12)11-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3
InChIKeyYVCRNIKRHIMETR-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-ethylcyclohexan-1-one?
The IUPAC name of 2-benzylidene-4-ethylcyclohexan-1-one (CID 68642982) is 2-benzylidene-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-benzylidene-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-benzylidene-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(=Cc2ccccc2)C1.
What is the InChIKey of 2-benzylidene-4-ethylcyclohexan-1-one?
The InChIKey is YVCRNIKRHIMETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-2-12-8-9-15(16)14(10-12)11-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3.
What are the key properties of 2-benzylidene-4-ethylcyclohexan-1-one?
2-benzylidene-4-ethylcyclohexan-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-ethylcyclohexan-1-one is sourced from PubChem (CID 68642982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).