(2E)-2-benzylidene-6-butylcyclohexan-1-one

C17H22O — CID 67745313

IUPAC(2E)-2-benzylidene-6-butylcyclohexan-1-one
SMILESCCCCC1CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C17H22O/c1-2-3-10-15-11-7-12-16(17(15)18)13-14-8-5-4-6-9-14/h4-6,8-9,13,15H,2-3,7,10-12H2,1H3/b16-13+
InChIKeyCQTLJJKCDCSOBB-DTQAZKPQSA-N
MW242.36 g/mol
LogP4.63
Rot. Bonds4

About (2E)-2-benzylidene-6-butylcyclohexan-1-one

(2E)-2-benzylidene-6-butylcyclohexan-1-one (PubChem CID 67745313) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (2E)-2-benzylidene-6-butylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-6-butylcyclohexan-1-one
PubChem CID67745313
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(2E)-2-benzylidene-6-butylcyclohexan-1-one
SMILESCCCCC1CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C17H22O/c1-2-3-10-15-11-7-12-16(17(15)18)13-14-8-5-4-6-9-14/h4-6,8-9,13,15H,2-3,7,10-12H2,1H3/b16-13+
InChIKeyCQTLJJKCDCSOBB-DTQAZKPQSA-N
XLogP4.63
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 ≤ 54.63
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 (2E)-2-benzylidene-6-butylcyclohexan-1-one?
The IUPAC name of (2E)-2-benzylidene-6-butylcyclohexan-1-one (CID 67745313) is (2E)-2-benzylidene-6-butylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-6-butylcyclohexan-1-one?
The canonical SMILES for (2E)-2-benzylidene-6-butylcyclohexan-1-one is CCCCC1CCC/C(=C\c2ccccc2)C1=O.
What is the InChIKey of (2E)-2-benzylidene-6-butylcyclohexan-1-one?
The InChIKey is CQTLJJKCDCSOBB-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H22O/c1-2-3-10-15-11-7-12-16(17(15)18)13-14-8-5-4-6-9-14/h4-6,8-9,13,15H,2-3,7,10-12H2,1H3/b16-13+.
What are the key properties of (2E)-2-benzylidene-6-butylcyclohexan-1-one?
(2E)-2-benzylidene-6-butylcyclohexan-1-one has a molecular weight of 242.36 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-6-butylcyclohexan-1-one is sourced from PubChem (CID 67745313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).