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

C17H22O — CID 68642804

IUPAC2-[(2-butylphenyl)methylidene]cyclohexan-1-one
SMILESCCCCc1ccccc1C=C1CCCCC1=O
InChIInChI=1S/C17H22O/c1-2-3-8-14-9-4-5-10-15(14)13-16-11-6-7-12-17(16)18/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3
InChIKeyZAURRTSXSCQMEG-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.56
Rot. Bonds4

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

2-[(2-butylphenyl)methylidene]cyclohexan-1-one (PubChem CID 68642804) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[(2-butylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-butylphenyl)methylidene]cyclohexan-1-one
PubChem CID68642804
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name2-[(2-butylphenyl)methylidene]cyclohexan-1-one
SMILESCCCCc1ccccc1C=C1CCCCC1=O
InChIInChI=1S/C17H22O/c1-2-3-8-14-9-4-5-10-15(14)13-16-11-6-7-12-17(16)18/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3
InChIKeyZAURRTSXSCQMEG-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-[(2-butylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(2-butylphenyl)methylidene]cyclohexan-1-one (CID 68642804) is 2-[(2-butylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(2-butylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(2-butylphenyl)methylidene]cyclohexan-1-one is CCCCc1ccccc1C=C1CCCCC1=O.
What is the InChIKey of 2-[(2-butylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is ZAURRTSXSCQMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-2-3-8-14-9-4-5-10-15(14)13-16-11-6-7-12-17(16)18/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3.
What are the key properties of 2-[(2-butylphenyl)methylidene]cyclohexan-1-one?
2-[(2-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-[(2-butylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).