2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid

C32H54O4 — CID 89482451

IUPAC2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCCCCc1ccc(C(=O)O)c(CCCCCCCCCC(C)C)c1C(=O)O
InChIInChI=1S/C32H54O4/c1-25(2)19-15-11-7-5-9-13-17-21-27-23-24-29(31(33)34)28(30(27)32(35)36)22-18-14-10-6-8-12-16-20-26(3)4/h23-26H,5-22H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyDHEFBKMSWKTUCE-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.72
Rot. Bonds22

About 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid

2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid (PubChem CID 89482451) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
PubChem CID89482451
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCCCCc1ccc(C(=O)O)c(CCCCCCCCCC(C)C)c1C(=O)O
InChIInChI=1S/C32H54O4/c1-25(2)19-15-11-7-5-9-13-17-21-27-23-24-29(31(33)34)28(30(27)32(35)36)22-18-14-10-6-8-12-16-20-26(3)4/h23-26H,5-22H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyDHEFBKMSWKTUCE-UHFFFAOYSA-N
XLogP9.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.72
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

4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
3-(11-methyldodecyl)phthalic acid
CID 69475876
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
2-(6-methylheptyl)benzoic acid
CID 23133407
3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
2-(5-methylhexyl)benzoic acid
CID 122392323
2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
CID 101322093
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid (CID 89482451) is 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid is CC(C)CCCCCCCCCc1ccc(C(=O)O)c(CCCCCCCCCC(C)C)c1C(=O)O.
What is the InChIKey of 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid?
The InChIKey is DHEFBKMSWKTUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-25(2)19-15-11-7-5-9-13-17-21-27-23-24-29(31(33)34)28(30(27)32(35)36)22-18-14-10-6-8-12-16-20-26(3)4/h23-26H,5-22H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid?
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid has a molecular weight of 502.78 g/mol, XLogP of 9.72, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89482451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).