3,5-dihydroxy-2-tridecylbenzoic acid

C20H32O4 — CID 14462118

IUPAC3,5-dihydroxy-2-tridecylbenzoic acid
SMILESCCCCCCCCCCCCCc1c(O)cc(O)cc1C(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(20(23)24)14-16(21)15-19(17)22/h14-15,21-22H,2-13H2,1H3,(H,23,24)
InChIKeyZQEUSILVHHMGIF-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.65
Rot. Bonds13

About 3,5-dihydroxy-2-tridecylbenzoic acid

3,5-dihydroxy-2-tridecylbenzoic acid (PubChem CID 14462118) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3,5-dihydroxy-2-tridecylbenzoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-2-tridecylbenzoic acid
PubChem CID14462118
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3,5-dihydroxy-2-tridecylbenzoic acid
SMILESCCCCCCCCCCCCCc1c(O)cc(O)cc1C(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(20(23)24)14-16(21)15-19(17)22/h14-15,21-22H,2-13H2,1H3,(H,23,24)
InChIKeyZQEUSILVHHMGIF-UHFFFAOYSA-N
XLogP5.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-tridecylbenzoic acid?
The IUPAC name of 3,5-dihydroxy-2-tridecylbenzoic acid (CID 14462118) is 3,5-dihydroxy-2-tridecylbenzoic acid.
What is the SMILES notation for 3,5-dihydroxy-2-tridecylbenzoic acid?
The canonical SMILES for 3,5-dihydroxy-2-tridecylbenzoic acid is CCCCCCCCCCCCCc1c(O)cc(O)cc1C(=O)O.
What is the InChIKey of 3,5-dihydroxy-2-tridecylbenzoic acid?
The InChIKey is ZQEUSILVHHMGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(20(23)24)14-16(21)15-19(17)22/h14-15,21-22H,2-13H2,1H3,(H,23,24).
What are the key properties of 3,5-dihydroxy-2-tridecylbenzoic acid?
3,5-dihydroxy-2-tridecylbenzoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-tridecylbenzoic acid is sourced from PubChem (CID 14462118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).