hexacosyl 2-hydroxybenzoate

C33H58O3 — CID 19044965

IUPAChexacosyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C33H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-36-33(35)31-28-25-26-29-32(31)34/h25-26,28-29,34H,2-24,27,30H2,1H3
InChIKeyIXBXSHYDRZYYHQ-UHFFFAOYSA-N
MW502.82 g/mol
LogP10.93
Rot. Bonds26

About hexacosyl 2-hydroxybenzoate

hexacosyl 2-hydroxybenzoate (PubChem CID 19044965) has the molecular formula C33H58O3 and a molecular weight of 502.82 g/mol. Its IUPAC name is hexacosyl 2-hydroxybenzoate.

Molecular Properties

Compound Namehexacosyl 2-hydroxybenzoate
PubChem CID19044965
Molecular FormulaC33H58O3
Molecular Weight502.82 g/mol
Exact Mass502.44
IUPAC Namehexacosyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C33H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-36-33(35)31-28-25-26-29-32(31)34/h25-26,28-29,34H,2-24,27,30H2,1H3
InChIKeyIXBXSHYDRZYYHQ-UHFFFAOYSA-N
XLogP10.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of hexacosyl 2-hydroxybenzoate?
The IUPAC name of hexacosyl 2-hydroxybenzoate (CID 19044965) is hexacosyl 2-hydroxybenzoate.
What is the SMILES notation for hexacosyl 2-hydroxybenzoate?
The canonical SMILES for hexacosyl 2-hydroxybenzoate is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.
What is the InChIKey of hexacosyl 2-hydroxybenzoate?
The InChIKey is IXBXSHYDRZYYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-36-33(35)31-28-25-26-29-32(31)34/h25-26,28-29,34H,2-24,27,30H2,1H3.
What are the key properties of hexacosyl 2-hydroxybenzoate?
hexacosyl 2-hydroxybenzoate has a molecular weight of 502.82 g/mol, XLogP of 10.93, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosyl 2-hydroxybenzoate is sourced from PubChem (CID 19044965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).