2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid

C16H29NO3 — CID 102627518

IUPAC2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
SMILESCCCC(C)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H29NO3/c1-6-7-10(2)14(18)17-13-9-8-12(15(19)20)16(4,5)11(13)3/h10-13H,6-9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyLQDDTUCETAVUMJ-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.06
Rot. Bonds5

About 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 102627518) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
PubChem CID102627518
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
SMILESCCCC(C)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H29NO3/c1-6-7-10(2)14(18)17-13-9-8-12(15(19)20)16(4,5)11(13)3/h10-13H,6-9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyLQDDTUCETAVUMJ-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid (CID 102627518) is 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid is CCCC(C)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is LQDDTUCETAVUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-6-7-10(2)14(18)17-13-9-8-12(15(19)20)16(4,5)11(13)3/h10-13H,6-9H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102627518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).