(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one

C22H22O — CID 6991055

IUPAC(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CCC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H22O/c1-16-6-10-18(11-7-16)14-20-4-3-5-21(22(20)23)15-19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+,21-15?
InChIKeyCETXDHNPPYXEOF-DKSPMQLDSA-N
MW302.42 g/mol
LogP5.52
Rot. Bonds2

About (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one

(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one (PubChem CID 6991055) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
PubChem CID6991055
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CCC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H22O/c1-16-6-10-18(11-7-16)14-20-4-3-5-21(22(20)23)15-19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+,21-15?
InChIKeyCETXDHNPPYXEOF-DKSPMQLDSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.52
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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Related Compounds

(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 5183366
(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 177442948
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
(2E,6E)-2,6-bis[(2,4-dimethylphenyl)methylidene]cyclohexan-1-one
CID 46886187
(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
CID 178017938
(6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one
CID 155664368
(2Z,5E)-2,5-bis[(4-phenylphenyl)methylidene]cyclopentan-1-one
CID 2313575

Frequently Asked Questions

What is the IUPAC name of (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one (CID 6991055) is (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one is Cc1ccc(C=C2CCC/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is CETXDHNPPYXEOF-DKSPMQLDSA-N. The full InChI is InChI=1S/C22H22O/c1-16-6-10-18(11-7-16)14-20-4-3-5-21(22(20)23)15-19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+,21-15?.
What are the key properties of (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 302.42 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 6991055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).