2-[(3-butylphenyl)methylidene]cyclohexan-1-one

C17H22O — CID 68642737

IUPAC2-[(3-butylphenyl)methylidene]cyclohexan-1-one
SMILESCCCCc1cccc(C=C2CCCCC2=O)c1
InChIInChI=1S/C17H22O/c1-2-3-7-14-8-6-9-15(12-14)13-16-10-4-5-11-17(16)18/h6,8-9,12-13H,2-5,7,10-11H2,1H3
InChIKeyWWQXOGFTZGACOP-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.56
Rot. Bonds4

About 2-[(3-butylphenyl)methylidene]cyclohexan-1-one

2-[(3-butylphenyl)methylidene]cyclohexan-1-one (PubChem CID 68642737) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[(3-butylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-butylphenyl)methylidene]cyclohexan-1-one
PubChem CID68642737
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name2-[(3-butylphenyl)methylidene]cyclohexan-1-one
SMILESCCCCc1cccc(C=C2CCCCC2=O)c1
InChIInChI=1S/C17H22O/c1-2-3-7-14-8-6-9-15(12-14)13-16-10-4-5-11-17(16)18/h6,8-9,12-13H,2-5,7,10-11H2,1H3
InChIKeyWWQXOGFTZGACOP-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.56
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-[(3-butylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(3-butylphenyl)methylidene]cyclohexan-1-one (CID 68642737) is 2-[(3-butylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(3-butylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(3-butylphenyl)methylidene]cyclohexan-1-one is CCCCc1cccc(C=C2CCCCC2=O)c1.
What is the InChIKey of 2-[(3-butylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is WWQXOGFTZGACOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-2-3-7-14-8-6-9-15(12-14)13-16-10-4-5-11-17(16)18/h6,8-9,12-13H,2-5,7,10-11H2,1H3.
What are the key properties of 2-[(3-butylphenyl)methylidene]cyclohexan-1-one?
2-[(3-butylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 242.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).