(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one

C29H36O — CID 17370191

IUPAC(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C29H36O/c1-20-16-23(18-21-8-12-25(13-9-21)28(2,3)4)27(30)24(17-20)19-22-10-14-26(15-11-22)29(5,6)7/h8-15,18-20H,16-17H2,1-7H3/b23-18-,24-19+
InChIKeyGMNUNQGWJIIMIZ-XPKROWLPSA-N
MW400.61 g/mol
LogP7.75
Rot. Bonds2

About (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one

(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 17370191) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID17370191
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C29H36O/c1-20-16-23(18-21-8-12-25(13-9-21)28(2,3)4)27(30)24(17-20)19-22-10-14-26(15-11-22)29(5,6)7/h8-15,18-20H,16-17H2,1-7H3/b23-18-,24-19+
InChIKeyGMNUNQGWJIIMIZ-XPKROWLPSA-N
XLogP7.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.75
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

(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6379368
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911
2-[(4-tert-butylphenyl)methylidene]cyclohexan-1-one
CID 72644283
(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
CID 6380226
(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
CID 17386127

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one (CID 17370191) is (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one is CC1C/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is GMNUNQGWJIIMIZ-XPKROWLPSA-N. The full InChI is InChI=1S/C29H36O/c1-20-16-23(18-21-8-12-25(13-9-21)28(2,3)4)27(30)24(17-20)19-22-10-14-26(15-11-22)29(5,6)7/h8-15,18-20H,16-17H2,1-7H3/b23-18-,24-19+.
What are the key properties of (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one?
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 400.61 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 17370191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).