1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one

C22H38O — CID 70870211

IUPAC1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one
SMILESCCC(=O)C1CCC(C2CCC(C3CCCCC3)CC2)CC1C
InChIInChI=1S/C22H38O/c1-3-22(23)21-14-13-20(15-16(21)2)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h16-21H,3-15H2,1-2H3
InChIKeyBDDXLOODUCHUHR-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.40
Rot. Bonds4

About 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one

1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one (PubChem CID 70870211) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one
PubChem CID70870211
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one
SMILESCCC(=O)C1CCC(C2CCC(C3CCCCC3)CC2)CC1C
InChIInChI=1S/C22H38O/c1-3-22(23)21-14-13-20(15-16(21)2)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h16-21H,3-15H2,1-2H3
InChIKeyBDDXLOODUCHUHR-UHFFFAOYSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one?
The IUPAC name of 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one (CID 70870211) is 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one.
What is the SMILES notation for 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one?
The canonical SMILES for 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one is CCC(=O)C1CCC(C2CCC(C3CCCCC3)CC2)CC1C.
What is the InChIKey of 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one?
The InChIKey is BDDXLOODUCHUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-3-22(23)21-14-13-20(15-16(21)2)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h16-21H,3-15H2,1-2H3.
What are the key properties of 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one?
1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one has a molecular weight of 318.55 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one is sourced from PubChem (CID 70870211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).