pentadecyl 2,3-dihydroxybenzoate

C22H36O4 — CID 154094059

IUPACpentadecyl 2,3-dihydroxybenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26-22(25)19-16-15-17-20(23)21(19)24/h15-17,23-24H,2-14,18H2,1H3
InChIKeyCAEVFBCYUZUFRR-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.35
Rot. Bonds15

About pentadecyl 2,3-dihydroxybenzoate

pentadecyl 2,3-dihydroxybenzoate (PubChem CID 154094059) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is pentadecyl 2,3-dihydroxybenzoate.

Molecular Properties

Compound Namepentadecyl 2,3-dihydroxybenzoate
PubChem CID154094059
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namepentadecyl 2,3-dihydroxybenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26-22(25)19-16-15-17-20(23)21(19)24/h15-17,23-24H,2-14,18H2,1H3
InChIKeyCAEVFBCYUZUFRR-UHFFFAOYSA-N
XLogP6.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.35
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

hexadecyl 2,3-dihydroxybenzoate
CID 14177662
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 pentadecyl 2,3-dihydroxybenzoate?
The IUPAC name of pentadecyl 2,3-dihydroxybenzoate (CID 154094059) is pentadecyl 2,3-dihydroxybenzoate.
What is the SMILES notation for pentadecyl 2,3-dihydroxybenzoate?
The canonical SMILES for pentadecyl 2,3-dihydroxybenzoate is CCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O.
What is the InChIKey of pentadecyl 2,3-dihydroxybenzoate?
The InChIKey is CAEVFBCYUZUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26-22(25)19-16-15-17-20(23)21(19)24/h15-17,23-24H,2-14,18H2,1H3.
What are the key properties of pentadecyl 2,3-dihydroxybenzoate?
pentadecyl 2,3-dihydroxybenzoate has a molecular weight of 364.53 g/mol, XLogP of 6.35, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2,3-dihydroxybenzoate is sourced from PubChem (CID 154094059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).