5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid

C13H21NO5 — CID 174871460

IUPAC5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid
SMILESCCCCC1(C(N)=O)CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C13H21NO5/c1-2-3-4-13(12(14)19)6-8(10(15)16)5-9(7-13)11(17)18/h8-9H,2-7H2,1H3,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyGLHZRXPNMIYEDB-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.23
Rot. Bonds6

About 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid

5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid (PubChem CID 174871460) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid
PubChem CID174871460
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid
SMILESCCCCC1(C(N)=O)CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C13H21NO5/c1-2-3-4-13(12(14)19)6-8(10(15)16)5-9(7-13)11(17)18/h8-9H,2-7H2,1H3,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyGLHZRXPNMIYEDB-UHFFFAOYSA-N
XLogP1.23
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic 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 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid (CID 174871460) is 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid is CCCCC1(C(N)=O)CC(C(=O)O)CC(C(=O)O)C1.
What is the InChIKey of 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is GLHZRXPNMIYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-2-3-4-13(12(14)19)6-8(10(15)16)5-9(7-13)11(17)18/h8-9H,2-7H2,1H3,(H2,14,19)(H,15,16)(H,17,18).
What are the key properties of 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid?
5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-carbamoylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 174871460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).