4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one

C25H38O3 — CID 140670642

IUPAC4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one
SMILESO=C1CCC(C2CCC(C(=O)C3CCC(C4CCC(=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C25H38O3/c26-23-13-9-19(10-14-23)17-1-5-21(6-2-17)25(28)22-7-3-18(4-8-22)20-11-15-24(27)16-12-20/h17-22H,1-16H2
InChIKeyIRTWLWQNMKFQHT-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.69
Rot. Bonds4

About 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one

4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one (PubChem CID 140670642) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one
PubChem CID140670642
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one
SMILESO=C1CCC(C2CCC(C(=O)C3CCC(C4CCC(=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C25H38O3/c26-23-13-9-19(10-14-23)17-1-5-21(6-2-17)25(28)22-7-3-18(4-8-22)20-11-15-24(27)16-12-20/h17-22H,1-16H2
InChIKeyIRTWLWQNMKFQHT-UHFFFAOYSA-N
XLogP5.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one?
The IUPAC name of 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one (CID 140670642) is 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one is O=C1CCC(C2CCC(C(=O)C3CCC(C4CCC(=O)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one?
The InChIKey is IRTWLWQNMKFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c26-23-13-9-19(10-14-23)17-1-5-21(6-2-17)25(28)22-7-3-18(4-8-22)20-11-15-24(27)16-12-20/h17-22H,1-16H2.
What are the key properties of 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one?
4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one has a molecular weight of 386.58 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-oxocyclohexyl)cyclohexanecarbonyl]cyclohexyl]cyclohexan-1-one is sourced from PubChem (CID 140670642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).