2-hexadecoxy-4-hydroxybenzoic acid

C23H38O4 — CID 102239307

IUPAC2-hexadecoxy-4-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(O)ccc1C(=O)O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-22-19-20(24)16-17-21(22)23(25)26/h16-17,19,24H,2-15,18H2,1H3,(H,25,26)
InChIKeySRSFBZLICYBEJK-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.95
Rot. Bonds17

About 2-hexadecoxy-4-hydroxybenzoic acid

2-hexadecoxy-4-hydroxybenzoic acid (PubChem CID 102239307) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-hexadecoxy-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-hexadecoxy-4-hydroxybenzoic acid
PubChem CID102239307
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-hexadecoxy-4-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(O)ccc1C(=O)O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-22-19-20(24)16-17-21(22)23(25)26/h16-17,19,24H,2-15,18H2,1H3,(H,25,26)
InChIKeySRSFBZLICYBEJK-UHFFFAOYSA-N
XLogP6.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.95
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-butoxy-4-hydroxybenzoic acid
CID 70316659
2-octadecoxyterephthalic acid
CID 142668937
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-pentoxyterephthalic acid
CID 86182031
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
4-amino-2-nonoxybenzoic acid
CID 106954713
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2,5-didodecoxybenzoic acid
CID 168826367
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
4-hydroxy-2-octadecylbenzoic acid
CID 23112599

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxy-4-hydroxybenzoic acid?
The IUPAC name of 2-hexadecoxy-4-hydroxybenzoic acid (CID 102239307) is 2-hexadecoxy-4-hydroxybenzoic acid.
What is the SMILES notation for 2-hexadecoxy-4-hydroxybenzoic acid?
The canonical SMILES for 2-hexadecoxy-4-hydroxybenzoic acid is CCCCCCCCCCCCCCCCOc1cc(O)ccc1C(=O)O.
What is the InChIKey of 2-hexadecoxy-4-hydroxybenzoic acid?
The InChIKey is SRSFBZLICYBEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-22-19-20(24)16-17-21(22)23(25)26/h16-17,19,24H,2-15,18H2,1H3,(H,25,26).
What are the key properties of 2-hexadecoxy-4-hydroxybenzoic acid?
2-hexadecoxy-4-hydroxybenzoic acid has a molecular weight of 378.55 g/mol, XLogP of 6.95, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-4-hydroxybenzoic acid is sourced from PubChem (CID 102239307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).