2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid

C16H23NO4 — CID 107846487

IUPAC2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCCCCCO)c1C(=O)O
InChIInChI=1S/C16H23NO4/c1-11-7-8-12(2)14(16(20)21)13(11)15(19)17-9-5-3-4-6-10-18/h7-8,18H,3-6,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyITIUZPTVPGYEAO-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.28
Rot. Bonds8

About 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid

2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid (PubChem CID 107846487) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
PubChem CID107846487
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCCCCCO)c1C(=O)O
InChIInChI=1S/C16H23NO4/c1-11-7-8-12(2)14(16(20)21)13(11)15(19)17-9-5-3-4-6-10-18/h7-8,18H,3-6,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyITIUZPTVPGYEAO-UHFFFAOYSA-N
XLogP2.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429022
2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429122
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
N-(6-chlorohexyl)-2,6-dimethylbenzamide
CID 114026632
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
5-fluoro-N-(6-hydroxyhexyl)-2-methylbenzamide
CID 103919616
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
4-amino-N-(5-hydroxypentyl)-2-methylbenzamide
CID 107316298

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid (CID 107846487) is 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)NCCCCCCO)c1C(=O)O.
What is the InChIKey of 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid?
The InChIKey is ITIUZPTVPGYEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-7-8-12(2)14(16(20)21)13(11)15(19)17-9-5-3-4-6-10-18/h7-8,18H,3-6,9-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid?
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 107846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).