hexadecyl 2,4,5-trihydroxybenzoate

C23H38O5 — CID 139941795

IUPAChexadecyl 2,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-21(25)22(26)18-20(19)24/h17-18,24-26H,2-16H2,1H3
InChIKeyYUZRLFLXIZKHFV-UHFFFAOYSA-N
MW394.55 g/mol
LogP6.44
Rot. Bonds16

About hexadecyl 2,4,5-trihydroxybenzoate

hexadecyl 2,4,5-trihydroxybenzoate (PubChem CID 139941795) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is hexadecyl 2,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namehexadecyl 2,4,5-trihydroxybenzoate
PubChem CID139941795
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Namehexadecyl 2,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-21(25)22(26)18-20(19)24/h17-18,24-26H,2-16H2,1H3
InChIKeyYUZRLFLXIZKHFV-UHFFFAOYSA-N
XLogP6.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

butyl 2,4,5-trihydroxybenzoate
CID 139941755
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
CID 16754298
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
decyl 3,4-dihydroxybenzoate
CID 10063047
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2,4,5-trihydroxybenzoate?
The IUPAC name of hexadecyl 2,4,5-trihydroxybenzoate (CID 139941795) is hexadecyl 2,4,5-trihydroxybenzoate.
What is the SMILES notation for hexadecyl 2,4,5-trihydroxybenzoate?
The canonical SMILES for hexadecyl 2,4,5-trihydroxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)cc1O.
What is the InChIKey of hexadecyl 2,4,5-trihydroxybenzoate?
The InChIKey is YUZRLFLXIZKHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-21(25)22(26)18-20(19)24/h17-18,24-26H,2-16H2,1H3.
What are the key properties of hexadecyl 2,4,5-trihydroxybenzoate?
hexadecyl 2,4,5-trihydroxybenzoate has a molecular weight of 394.55 g/mol, XLogP of 6.44, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2,4,5-trihydroxybenzoate is sourced from PubChem (CID 139941795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).