2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid

C17H25NO3 — CID 171508539

IUPAC2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
SMILESCCC(C)(C)CC(C)(C)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-6-16(2,3)11-17(4,5)18-14(19)12-9-7-8-10-13(12)15(20)21/h7-10H,6,11H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyVLEDVAKGLXEIIS-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.72
Rot. Bonds6

About 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid

2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid (PubChem CID 171508539) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
PubChem CID171508539
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
SMILESCCC(C)(C)CC(C)(C)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-6-16(2,3)11-17(4,5)18-14(19)12-9-7-8-10-13(12)15(20)21/h7-10H,6,11H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyVLEDVAKGLXEIIS-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic 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-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid (CID 171508539) is 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid is CCC(C)(C)CC(C)(C)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid?
The InChIKey is VLEDVAKGLXEIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-16(2,3)11-17(4,5)18-14(19)12-9-7-8-10-13(12)15(20)21/h7-10H,6,11H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid?
2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 171508539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).