bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone

C29H34O3 — CID 163895104

IUPACbis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone
SMILESO=C(C1(Cc2ccccc2)CCCCC1=CO)C1(Cc2ccccc2)CCCCC1=CO
InChIInChI=1S/C29H34O3/c30-21-25-15-7-9-17-28(25,19-23-11-3-1-4-12-23)27(32)29(18-10-8-16-26(29)22-31)20-24-13-5-2-6-14-24/h1-6,11-14,21-22,30-31H,7-10,15-20H2
InChIKeyQEXYJOCJZCVRJN-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.05
Rot. Bonds6

About bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone

bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone (PubChem CID 163895104) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone.

Molecular Properties

Compound Namebis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone
PubChem CID163895104
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Namebis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone
SMILESO=C(C1(Cc2ccccc2)CCCCC1=CO)C1(Cc2ccccc2)CCCCC1=CO
InChIInChI=1S/C29H34O3/c30-21-25-15-7-9-17-28(25,19-23-11-3-1-4-12-23)27(32)29(18-10-8-16-26(29)22-31)20-24-13-5-2-6-14-24/h1-6,11-14,21-22,30-31H,7-10,15-20H2
InChIKeyQEXYJOCJZCVRJN-UHFFFAOYSA-N
XLogP7.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402869
2-benzyloxane-2-carboxylic acid
CID 12030266
1-[(4-chlorophenyl)methyl]-2,3-dihydroindene-1-carboxylic acid
CID 65409313
1-benzylcyclopropane-1-carboxylic acid
CID 562561
bis(1-benzyl-2-chlorocyclohexyl)methanone
CID 141003694
(1-benzylcyclopentyl)urea
CID 86790395
1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene
CID 21433580
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535

Frequently Asked Questions

What is the IUPAC name of bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone?
The IUPAC name of bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone (CID 163895104) is bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone.
What is the SMILES notation for bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone?
The canonical SMILES for bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone is O=C(C1(Cc2ccccc2)CCCCC1=CO)C1(Cc2ccccc2)CCCCC1=CO.
What is the InChIKey of bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone?
The InChIKey is QEXYJOCJZCVRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c30-21-25-15-7-9-17-28(25,19-23-11-3-1-4-12-23)27(32)29(18-10-8-16-26(29)22-31)20-24-13-5-2-6-14-24/h1-6,11-14,21-22,30-31H,7-10,15-20H2.
What are the key properties of bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone?
bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone has a molecular weight of 430.59 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-benzyl-2-(hydroxymethylidene)cyclohexyl]methanone is sourced from PubChem (CID 163895104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).