2-(16-hydroxyhexadecoxy)benzoic acid

C23H38O4 — CID 139706131

IUPAC2-(16-hydroxyhexadecoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C23H38O4/c24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-27-22-18-14-13-17-21(22)23(25)26/h13-14,17-18,24H,1-12,15-16,19-20H2,(H,25,26)
InChIKeyUFTZHPHKPBNXAK-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.22
Rot. Bonds18

About 2-(16-hydroxyhexadecoxy)benzoic acid

2-(16-hydroxyhexadecoxy)benzoic acid (PubChem CID 139706131) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(16-hydroxyhexadecoxy)benzoic acid.

Molecular Properties

Compound Name2-(16-hydroxyhexadecoxy)benzoic acid
PubChem CID139706131
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-(16-hydroxyhexadecoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C23H38O4/c24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-27-22-18-14-13-17-21(22)23(25)26/h13-14,17-18,24H,1-12,15-16,19-20H2,(H,25,26)
InChIKeyUFTZHPHKPBNXAK-UHFFFAOYSA-N
XLogP6.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.22
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

2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-dodecoxybenzoic acid;nickel
CID 87443191
[2-(4-hydroxybutoxy)phenyl]-phenylmethanone
CID 166068572
2-nonoxybenzoic acid;zinc
CID 70396181
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
CID 139621951
5-fluoro-2-(5-hydroxypentoxy)benzoic acid
CID 115297887
2-(8-methylnonoxy)benzoic acid
CID 22075682
3-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702043
2-(18-methylnonadecoxy)benzoic acid
CID 172718399

Frequently Asked Questions

What is the IUPAC name of 2-(16-hydroxyhexadecoxy)benzoic acid?
The IUPAC name of 2-(16-hydroxyhexadecoxy)benzoic acid (CID 139706131) is 2-(16-hydroxyhexadecoxy)benzoic acid.
What is the SMILES notation for 2-(16-hydroxyhexadecoxy)benzoic acid?
The canonical SMILES for 2-(16-hydroxyhexadecoxy)benzoic acid is O=C(O)c1ccccc1OCCCCCCCCCCCCCCCCO.
What is the InChIKey of 2-(16-hydroxyhexadecoxy)benzoic acid?
The InChIKey is UFTZHPHKPBNXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-27-22-18-14-13-17-21(22)23(25)26/h13-14,17-18,24H,1-12,15-16,19-20H2,(H,25,26).
What are the key properties of 2-(16-hydroxyhexadecoxy)benzoic acid?
2-(16-hydroxyhexadecoxy)benzoic acid has a molecular weight of 378.55 g/mol, XLogP of 6.22, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-hydroxyhexadecoxy)benzoic acid is sourced from PubChem (CID 139706131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).