4-dodecyl-2,3-dihydroxybenzoic acid

C19H30O4 — CID 21475788

IUPAC4-dodecyl-2,3-dihydroxybenzoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1O
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(19(22)23)18(21)17(15)20/h13-14,20-21H,2-12H2,1H3,(H,22,23)
InChIKeyFZEFNAMAJTVXDF-UHFFFAOYSA-N
MW322.44 g/mol
LogP5.26
Rot. Bonds12

About 4-dodecyl-2,3-dihydroxybenzoic acid

4-dodecyl-2,3-dihydroxybenzoic acid (PubChem CID 21475788) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-dodecyl-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name4-dodecyl-2,3-dihydroxybenzoic acid
PubChem CID21475788
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name4-dodecyl-2,3-dihydroxybenzoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1O
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(19(22)23)18(21)17(15)20/h13-14,20-21H,2-12H2,1H3,(H,22,23)
InChIKeyFZEFNAMAJTVXDF-UHFFFAOYSA-N
XLogP5.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 4-dodecyl-2,3-dihydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-benzyl-4-dodecyl-2-hydroxybenzoic acid
CID 175045480
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
3-butyl-2-hydroxybenzoic acid
CID 18681512
3-nonyl-4-octylphthalic acid
CID 54095595
4-heptadecyl-3-methylphthalic acid
CID 69470655
3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid
CID 141156337
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-2,3-dihydroxybenzoic acid?
The IUPAC name of 4-dodecyl-2,3-dihydroxybenzoic acid (CID 21475788) is 4-dodecyl-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 4-dodecyl-2,3-dihydroxybenzoic acid?
The canonical SMILES for 4-dodecyl-2,3-dihydroxybenzoic acid is CCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1O.
What is the InChIKey of 4-dodecyl-2,3-dihydroxybenzoic acid?
The InChIKey is FZEFNAMAJTVXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(19(22)23)18(21)17(15)20/h13-14,20-21H,2-12H2,1H3,(H,22,23).
What are the key properties of 4-dodecyl-2,3-dihydroxybenzoic acid?
4-dodecyl-2,3-dihydroxybenzoic acid has a molecular weight of 322.44 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 21475788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).