2-hexadecan-6-yl-4-hydroxybenzoic acid

C23H38O3 — CID 66602786

IUPAC2-hexadecan-6-yl-4-hydroxybenzoic acid
SMILESCCCCCCCCCCC(CCCCC)c1cc(O)ccc1C(=O)O
InChIInChI=1S/C23H38O3/c1-3-5-7-8-9-10-11-13-15-19(14-12-6-4-2)22-18-20(24)16-17-21(22)23(25)26/h16-19,24H,3-15H2,1-2H3,(H,25,26)
InChIKeyMVEMJHNOSRREFE-UHFFFAOYSA-N
MW362.55 g/mol
LogP7.29
Rot. Bonds15

About 2-hexadecan-6-yl-4-hydroxybenzoic acid

2-hexadecan-6-yl-4-hydroxybenzoic acid (PubChem CID 66602786) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-hexadecan-6-yl-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-hexadecan-6-yl-4-hydroxybenzoic acid
PubChem CID66602786
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2-hexadecan-6-yl-4-hydroxybenzoic acid
SMILESCCCCCCCCCCC(CCCCC)c1cc(O)ccc1C(=O)O
InChIInChI=1S/C23H38O3/c1-3-5-7-8-9-10-11-13-15-19(14-12-6-4-2)22-18-20(24)16-17-21(22)23(25)26/h16-19,24H,3-15H2,1-2H3,(H,25,26)
InChIKeyMVEMJHNOSRREFE-UHFFFAOYSA-N
XLogP7.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-carboxyheptyl)-4-hydroxybenzoic acid
CID 139776346
4-nonadecan-5-ylbenzene-1,3-diol
CID 171063201
2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium
CID 158846736
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425
3-docosan-11-ylphthalic acid
CID 67127150
5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
CID 57159982
3,4-di(decan-4-yl)phthalic acid
CID 118111272
4-nitro-2-octan-3-ylbenzoic acid
CID 154956712
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
4-hydroxy-2-pentylbenzoic acid
CID 23618603

Frequently Asked Questions

What is the IUPAC name of 2-hexadecan-6-yl-4-hydroxybenzoic acid?
The IUPAC name of 2-hexadecan-6-yl-4-hydroxybenzoic acid (CID 66602786) is 2-hexadecan-6-yl-4-hydroxybenzoic acid.
What is the SMILES notation for 2-hexadecan-6-yl-4-hydroxybenzoic acid?
The canonical SMILES for 2-hexadecan-6-yl-4-hydroxybenzoic acid is CCCCCCCCCCC(CCCCC)c1cc(O)ccc1C(=O)O.
What is the InChIKey of 2-hexadecan-6-yl-4-hydroxybenzoic acid?
The InChIKey is MVEMJHNOSRREFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-3-5-7-8-9-10-11-13-15-19(14-12-6-4-2)22-18-20(24)16-17-21(22)23(25)26/h16-19,24H,3-15H2,1-2H3,(H,25,26).
What are the key properties of 2-hexadecan-6-yl-4-hydroxybenzoic acid?
2-hexadecan-6-yl-4-hydroxybenzoic acid has a molecular weight of 362.55 g/mol, XLogP of 7.29, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-6-yl-4-hydroxybenzoic acid is sourced from PubChem (CID 66602786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).