3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid

C17H25NO3 — CID 103429237

IUPAC3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid
SMILESCc1ccc(C)c(C(=O)NCC(C)C(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H25NO3/c1-10-7-8-11(2)14(16(20)21)13(10)15(19)18-9-12(3)17(4,5)6/h7-8,12H,9H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyXGHXYTCXMXVTKI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.41
Rot. Bonds4

About 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid

3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid (PubChem CID 103429237) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid
PubChem CID103429237
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid
SMILESCc1ccc(C)c(C(=O)NCC(C)C(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H25NO3/c1-10-7-8-11(2)14(16(20)21)13(10)15(19)18-9-12(3)17(4,5)6/h7-8,12H,9H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyXGHXYTCXMXVTKI-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dihydroxy-N-(2,3,3-trimethylbutyl)benzamide
CID 113346830
2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429122
3-methyl-4-(propylamino)-N-(2,3,3-trimethylbutyl)benzamide
CID 83145027
2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429129
2-[(2-methoxy-2-methylpropyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429282
2-fluoro-6-hydroxy-N-(2,3,3-trimethylbutyl)benzamide
CID 104917625
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487
3-amino-2-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 83142819
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
2-oxo-2-(2,3,3-trimethylbutylamino)acetic acid
CID 83143356
5-amino-2-fluoro-3-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 103296755

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid?
The IUPAC name of 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid (CID 103429237) is 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid is Cc1ccc(C)c(C(=O)NCC(C)C(C)(C)C)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid?
The InChIKey is XGHXYTCXMXVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-7-8-11(2)14(16(20)21)13(10)15(19)18-9-12(3)17(4,5)6/h7-8,12H,9H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid?
3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 103429237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).