2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid

C15H20O5 — CID 54547139

IUPAC2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
SMILESCC(C)(O)CCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H20O5/c1-15(2,19)9-5-6-10-20-14(18)12-8-4-3-7-11(12)13(16)17/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,16,17)
InChIKeyZHHSNIPPSRKOKZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.48
Rot. Bonds7

About 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid

2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid (PubChem CID 54547139) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
PubChem CID54547139
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
SMILESCC(C)(O)CCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H20O5/c1-15(2,19)9-5-6-10-20-14(18)12-8-4-3-7-11(12)13(16)17/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,16,17)
InChIKeyZHHSNIPPSRKOKZ-UHFFFAOYSA-N
XLogP2.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
CID 154405677
2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid
CID 156770973
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
2-butoxycarbonylbenzoic acid;phenol
CID 159812371

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid?
The IUPAC name of 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid (CID 54547139) is 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid is CC(C)(O)CCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid?
The InChIKey is ZHHSNIPPSRKOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2,19)9-5-6-10-20-14(18)12-8-4-3-7-11(12)13(16)17/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid?
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid is sourced from PubChem (CID 54547139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).