2-hydroxy-3-(7-methyloctanoyl)benzoic acid

C16H22O4 — CID 123502248

IUPAC2-hydroxy-3-(7-methyloctanoyl)benzoic acid
SMILESCC(C)CCCCCC(=O)c1cccc(C(=O)O)c1O
InChIInChI=1S/C16H22O4/c1-11(2)7-4-3-5-10-14(17)12-8-6-9-13(15(12)18)16(19)20/h6,8-9,11,18H,3-5,7,10H2,1-2H3,(H,19,20)
InChIKeyKJURDYFANCYGOQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.88
Rot. Bonds8

About 2-hydroxy-3-(7-methyloctanoyl)benzoic acid

2-hydroxy-3-(7-methyloctanoyl)benzoic acid (PubChem CID 123502248) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-hydroxy-3-(7-methyloctanoyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(7-methyloctanoyl)benzoic acid
PubChem CID123502248
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-hydroxy-3-(7-methyloctanoyl)benzoic acid
SMILESCC(C)CCCCCC(=O)c1cccc(C(=O)O)c1O
InChIInChI=1S/C16H22O4/c1-11(2)7-4-3-5-10-14(17)12-8-6-9-13(15(12)18)16(19)20/h6,8-9,11,18H,3-5,7,10H2,1-2H3,(H,19,20)
InChIKeyKJURDYFANCYGOQ-UHFFFAOYSA-N
XLogP3.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-decanoyl-2-hydroxybenzoic acid
CID 54281458
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
2-hydroxybenzoic acid;8-methylnonan-1-ol
CID 157224226
18-methyl-1-phenylnonadecan-1-one
CID 141198244
6-methyl-1-phenylheptan-1-one
CID 64505975
2-(7-methyloctanoyloxycarbonyl)benzoic acid
CID 86249268
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
2-(6-methylheptyl)benzoic acid
CID 23133407
3-(11-methyldodecyl)phthalic acid
CID 69475876
5-methyl-1-(2-methylphenyl)hexan-1-one
CID 83157538

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(7-methyloctanoyl)benzoic acid?
The IUPAC name of 2-hydroxy-3-(7-methyloctanoyl)benzoic acid (CID 123502248) is 2-hydroxy-3-(7-methyloctanoyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(7-methyloctanoyl)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(7-methyloctanoyl)benzoic acid is CC(C)CCCCCC(=O)c1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(7-methyloctanoyl)benzoic acid?
The InChIKey is KJURDYFANCYGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(2)7-4-3-5-10-14(17)12-8-6-9-13(15(12)18)16(19)20/h6,8-9,11,18H,3-5,7,10H2,1-2H3,(H,19,20).
What are the key properties of 2-hydroxy-3-(7-methyloctanoyl)benzoic acid?
2-hydroxy-3-(7-methyloctanoyl)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(7-methyloctanoyl)benzoic acid is sourced from PubChem (CID 123502248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).