bis(1-cycloheptyl-4-methylcyclohexyl)methanone

C29H50O — CID 154167413

IUPACbis(1-cycloheptyl-4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2(C3CCCCCC3)CCC(C)CC2)(C2CCCCCC2)CC1
InChIInChI=1S/C29H50O/c1-23-15-19-28(20-16-23,25-11-7-3-4-8-12-25)27(30)29(21-17-24(2)18-22-29)26-13-9-5-6-10-14-26/h23-26H,3-22H2,1-2H3
InChIKeyOZKGJNXGCSYUMM-UHFFFAOYSA-N
MW414.72 g/mol
LogP8.89
Rot. Bonds4

About bis(1-cycloheptyl-4-methylcyclohexyl)methanone

bis(1-cycloheptyl-4-methylcyclohexyl)methanone (PubChem CID 154167413) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is bis(1-cycloheptyl-4-methylcyclohexyl)methanone.

Molecular Properties

Compound Namebis(1-cycloheptyl-4-methylcyclohexyl)methanone
PubChem CID154167413
Molecular FormulaC29H50O
Molecular Weight414.72 g/mol
Exact Mass414.39
IUPAC Namebis(1-cycloheptyl-4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2(C3CCCCCC3)CCC(C)CC2)(C2CCCCCC2)CC1
InChIInChI=1S/C29H50O/c1-23-15-19-28(20-16-23,25-11-7-3-4-8-12-25)27(30)29(21-17-24(2)18-22-29)26-13-9-5-6-10-14-26/h23-26H,3-22H2,1-2H3
InChIKeyOZKGJNXGCSYUMM-UHFFFAOYSA-N
XLogP8.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-hydroxycycloheptyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425753
bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone
CID 141225020
1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425098
1-cyclohexyl-3-methylcyclopentan-1-ol
CID 64515969
1-cyclohexyl-N',N'-dimethylcyclopropane-1-carbohydrazide
CID 116848382
cyclohexane;methylcyclopentane
CID 20788572
1,6-dimethylcycloundecane
CID 91298161
4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid
CID 82929194
1-cycloheptyl-2,4-dimethylcyclohexan-1-ol
CID 82929322
1-cyclobutyl-4-methylcyclohexane-1-carbaldehyde
CID 131027775
1,1,4-trimethylcyclononane
CID 71397842
1-cyclopentyl-4-propylcyclohexane-1-carboxylic acid
CID 79428277

Frequently Asked Questions

What is the IUPAC name of bis(1-cycloheptyl-4-methylcyclohexyl)methanone?
The IUPAC name of bis(1-cycloheptyl-4-methylcyclohexyl)methanone (CID 154167413) is bis(1-cycloheptyl-4-methylcyclohexyl)methanone.
What is the SMILES notation for bis(1-cycloheptyl-4-methylcyclohexyl)methanone?
The canonical SMILES for bis(1-cycloheptyl-4-methylcyclohexyl)methanone is CC1CCC(C(=O)C2(C3CCCCCC3)CCC(C)CC2)(C2CCCCCC2)CC1.
What is the InChIKey of bis(1-cycloheptyl-4-methylcyclohexyl)methanone?
The InChIKey is OZKGJNXGCSYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O/c1-23-15-19-28(20-16-23,25-11-7-3-4-8-12-25)27(30)29(21-17-24(2)18-22-29)26-13-9-5-6-10-14-26/h23-26H,3-22H2,1-2H3.
What are the key properties of bis(1-cycloheptyl-4-methylcyclohexyl)methanone?
bis(1-cycloheptyl-4-methylcyclohexyl)methanone has a molecular weight of 414.72 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cycloheptyl-4-methylcyclohexyl)methanone is sourced from PubChem (CID 154167413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).