hexadecyl 2,3-dihydroxybenzoate

C23H38O4 — CID 14177662

IUPAChexadecyl 2,3-dihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-23(26)20-17-16-18-21(24)22(20)25/h16-18,24-25H,2-15,19H2,1H3
InChIKeyAGOJAZYNDPGGRE-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.74
Rot. Bonds16

About hexadecyl 2,3-dihydroxybenzoate

hexadecyl 2,3-dihydroxybenzoate (PubChem CID 14177662) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is hexadecyl 2,3-dihydroxybenzoate.

Molecular Properties

Compound Namehexadecyl 2,3-dihydroxybenzoate
PubChem CID14177662
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namehexadecyl 2,3-dihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-23(26)20-17-16-18-21(24)22(20)25/h16-18,24-25H,2-15,19H2,1H3
InChIKeyAGOJAZYNDPGGRE-UHFFFAOYSA-N
XLogP6.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

pentadecyl 2,3-dihydroxybenzoate
CID 154094059
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2,3-dihydroxybenzoate?
The IUPAC name of hexadecyl 2,3-dihydroxybenzoate (CID 14177662) is hexadecyl 2,3-dihydroxybenzoate.
What is the SMILES notation for hexadecyl 2,3-dihydroxybenzoate?
The canonical SMILES for hexadecyl 2,3-dihydroxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O.
What is the InChIKey of hexadecyl 2,3-dihydroxybenzoate?
The InChIKey is AGOJAZYNDPGGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-23(26)20-17-16-18-21(24)22(20)25/h16-18,24-25H,2-15,19H2,1H3.
What are the key properties of hexadecyl 2,3-dihydroxybenzoate?
hexadecyl 2,3-dihydroxybenzoate has a molecular weight of 378.55 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2,3-dihydroxybenzoate is sourced from PubChem (CID 14177662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).