(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one

C27H32O — CID 134880193

IUPAC(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1ccccc1/C=C1\CC(C(C)(C)C)C(C)/C(=C\c2ccccc2C)C1=O
InChIInChI=1S/C27H32O/c1-18-11-7-9-13-21(18)15-23-17-25(27(4,5)6)20(3)24(26(23)28)16-22-14-10-8-12-19(22)2/h7-16,20,25H,17H2,1-6H3/b23-15+,24-16+
InChIKeyKTHYEQXRKYNXTH-DFEHQXHXSA-N
MW372.55 g/mol
LogP7.04
Rot. Bonds2

About (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one

(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one (PubChem CID 134880193) has the molecular formula C27H32O and a molecular weight of 372.55 g/mol. Its IUPAC name is (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one
PubChem CID134880193
Molecular FormulaC27H32O
Molecular Weight372.55 g/mol
Exact Mass372.25
IUPAC Name(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1ccccc1/C=C1\CC(C(C)(C)C)C(C)/C(=C\c2ccccc2C)C1=O
InChIInChI=1S/C27H32O/c1-18-11-7-9-13-21(18)15-23-17-25(27(4,5)6)20(3)24(26(23)28)16-22-14-10-8-12-19(22)2/h7-16,20,25H,17H2,1-6H3/b23-15+,24-16+
InChIKeyKTHYEQXRKYNXTH-DFEHQXHXSA-N
XLogP7.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 57.04
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

(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one
CID 15567512
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
CID 2427469
1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 1283569
(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one
CID 102404590
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 157263030
2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 5003398
(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
CID 24938432
9,10-bis[(2-methylphenyl)methylidene]anthracene
CID 10738810
(3Z)-5-methyl-3-[(2-methylphenyl)methylidene]-1H-inden-2-one
CID 149494982
(5E)-1-benzyl-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-diazinane-2,4-dione
CID 102291317
(2Z)-2-[(2-methylphenyl)methylidene]-1-benzoselenophen-3-one
CID 135051676

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one (CID 134880193) is (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one is Cc1ccccc1/C=C1\CC(C(C)(C)C)C(C)/C(=C\c2ccccc2C)C1=O.
What is the InChIKey of (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is KTHYEQXRKYNXTH-DFEHQXHXSA-N. The full InChI is InChI=1S/C27H32O/c1-18-11-7-9-13-21(18)15-23-17-25(27(4,5)6)20(3)24(26(23)28)16-22-14-10-8-12-19(22)2/h7-16,20,25H,17H2,1-6H3/b23-15+,24-16+.
What are the key properties of (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 372.55 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 134880193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).