2-(1-carboxyheptyl)-4-hydroxybenzoic acid

C15H20O5 — CID 139776346

IUPAC2-(1-carboxyheptyl)-4-hydroxybenzoic acid
SMILESCCCCCCC(C(=O)O)c1cc(O)ccc1C(=O)O
InChIInChI=1S/C15H20O5/c1-2-3-4-5-6-11(14(17)18)13-9-10(16)7-8-12(13)15(19)20/h7-9,11,16H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyZOGLCRLPLYYOHO-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.23
Rot. Bonds8

About 2-(1-carboxyheptyl)-4-hydroxybenzoic acid

2-(1-carboxyheptyl)-4-hydroxybenzoic acid (PubChem CID 139776346) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(1-carboxyheptyl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(1-carboxyheptyl)-4-hydroxybenzoic acid
PubChem CID139776346
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-(1-carboxyheptyl)-4-hydroxybenzoic acid
SMILESCCCCCCC(C(=O)O)c1cc(O)ccc1C(=O)O
InChIInChI=1S/C15H20O5/c1-2-3-4-5-6-11(14(17)18)13-9-10(16)7-8-12(13)15(19)20/h7-9,11,16H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyZOGLCRLPLYYOHO-UHFFFAOYSA-N
XLogP3.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.23
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-hexadecan-6-yl-4-hydroxybenzoic acid
CID 66602786
2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium
CID 158846736
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
2-(2,4,5-trichlorophenyl)tridecanoic acid
CID 70563348
4-hydroxy-2-pentylbenzoic acid
CID 23618603
benzene-1,3-diol;bis(2-heptylpropanedioic acid)
CID 70630112
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(1-carboxybutyl)benzoic acid
CID 51041232
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-ethoxyphenyl)octanoic acid
CID 174447209

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyheptyl)-4-hydroxybenzoic acid?
The IUPAC name of 2-(1-carboxyheptyl)-4-hydroxybenzoic acid (CID 139776346) is 2-(1-carboxyheptyl)-4-hydroxybenzoic acid.
What is the SMILES notation for 2-(1-carboxyheptyl)-4-hydroxybenzoic acid?
The canonical SMILES for 2-(1-carboxyheptyl)-4-hydroxybenzoic acid is CCCCCCC(C(=O)O)c1cc(O)ccc1C(=O)O.
What is the InChIKey of 2-(1-carboxyheptyl)-4-hydroxybenzoic acid?
The InChIKey is ZOGLCRLPLYYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-2-3-4-5-6-11(14(17)18)13-9-10(16)7-8-12(13)15(19)20/h7-9,11,16H,2-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1-carboxyheptyl)-4-hydroxybenzoic acid?
2-(1-carboxyheptyl)-4-hydroxybenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyheptyl)-4-hydroxybenzoic acid is sourced from PubChem (CID 139776346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).