2,6-dicinnamylidene-4-methylcyclohexan-1-one

C25H24O — CID 3592139

IUPAC2,6-dicinnamylidene-4-methylcyclohexan-1-one
SMILESCC1CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1
InChIInChI=1S/C25H24O/c1-20-18-23(16-8-14-21-10-4-2-5-11-21)25(26)24(19-20)17-9-15-22-12-6-3-7-13-22/h2-17,20H,18-19H2,1H3
InChIKeyODJVUQDVQMIDCB-UHFFFAOYSA-N
MW340.47 g/mol
LogP6.26
Rot. Bonds4

About 2,6-dicinnamylidene-4-methylcyclohexan-1-one

2,6-dicinnamylidene-4-methylcyclohexan-1-one (PubChem CID 3592139) has the molecular formula C25H24O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2,6-dicinnamylidene-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-dicinnamylidene-4-methylcyclohexan-1-one
PubChem CID3592139
Molecular FormulaC25H24O
Molecular Weight340.47 g/mol
Exact Mass340.18
IUPAC Name2,6-dicinnamylidene-4-methylcyclohexan-1-one
SMILESCC1CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1
InChIInChI=1S/C25H24O/c1-20-18-23(16-8-14-21-10-4-2-5-11-21)25(26)24(19-20)17-9-15-22-12-6-3-7-13-22/h2-17,20H,18-19H2,1H3
InChIKeyODJVUQDVQMIDCB-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicinnamylidene-4-methylcyclohexan-1-one?
The IUPAC name of 2,6-dicinnamylidene-4-methylcyclohexan-1-one (CID 3592139) is 2,6-dicinnamylidene-4-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-dicinnamylidene-4-methylcyclohexan-1-one?
The canonical SMILES for 2,6-dicinnamylidene-4-methylcyclohexan-1-one is CC1CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1.
What is the InChIKey of 2,6-dicinnamylidene-4-methylcyclohexan-1-one?
The InChIKey is ODJVUQDVQMIDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O/c1-20-18-23(16-8-14-21-10-4-2-5-11-21)25(26)24(19-20)17-9-15-22-12-6-3-7-13-22/h2-17,20H,18-19H2,1H3.
What are the key properties of 2,6-dicinnamylidene-4-methylcyclohexan-1-one?
2,6-dicinnamylidene-4-methylcyclohexan-1-one has a molecular weight of 340.47 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicinnamylidene-4-methylcyclohexan-1-one is sourced from PubChem (CID 3592139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).