4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H27NO3 — CID 63997990

IUPAC4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)C2CCC(C(=O)O)CC2)C(C)C1
InChIInChI=1S/C16H27NO3/c1-10-3-8-14(11(2)9-10)17-15(18)12-4-6-13(7-5-12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYEKDXAUYMDVIPR-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.82
Rot. Bonds3

About 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63997990) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63997990
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)C2CCC(C(=O)O)CC2)C(C)C1
InChIInChI=1S/C16H27NO3/c1-10-3-8-14(11(2)9-10)17-15(18)12-4-6-13(7-5-12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYEKDXAUYMDVIPR-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63997990) is 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)C2CCC(C(=O)O)CC2)C(C)C1.
What is the InChIKey of 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YEKDXAUYMDVIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-10-3-8-14(11(2)9-10)17-15(18)12-4-6-13(7-5-12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63997990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).