2-tridecan-7-ylbenzene-1,3-dicarboxylic acid

C21H32O4 — CID 174717737

IUPAC2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCC(CCCCCC)c1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C21H32O4/c1-3-5-7-9-12-16(13-10-8-6-4-2)19-17(20(22)23)14-11-15-18(19)21(24)25/h11,14-16H,3-10,12-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyLHMLSDAYEXGDOF-UHFFFAOYSA-N
MW348.48 g/mol
LogP6.11
Rot. Bonds13

About 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid

2-tridecan-7-ylbenzene-1,3-dicarboxylic acid (PubChem CID 174717737) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
PubChem CID174717737
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCC(CCCCCC)c1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C21H32O4/c1-3-5-7-9-12-16(13-10-8-6-4-2)19-17(20(22)23)14-11-15-18(19)21(24)25/h11,14-16H,3-10,12-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyLHMLSDAYEXGDOF-UHFFFAOYSA-N
XLogP6.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-docosan-11-ylphthalic acid
CID 67127150
2-decan-4-yl-3-pentylterephthalic acid
CID 122470245
decane;phthalic acid
CID 158763790
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-undecan-5-ylbenzene-1,3-diol
CID 67418377
3,4-di(decan-4-yl)phthalic acid
CID 118111272
docosane;2-hydroxybenzoic acid
CID 161423500
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-hexadecan-6-yl-4-hydroxybenzoic acid
CID 66602786
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
2-hydroxy-3-(1-nitropentadecyl)benzoic acid
CID 87490831
phthalic acid;2-propylheptan-1-ol
CID 158502005

Frequently Asked Questions

What is the IUPAC name of 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid (CID 174717737) is 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid is CCCCCCC(CCCCCC)c1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid?
The InChIKey is LHMLSDAYEXGDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-7-9-12-16(13-10-8-6-4-2)19-17(20(22)23)14-11-15-18(19)21(24)25/h11,14-16H,3-10,12-13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid?
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid has a molecular weight of 348.48 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecan-7-ylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174717737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).