4-ethyl-3-(13-methyltetradecyl)phthalic acid

C25H40O4 — CID 69475151

IUPAC4-ethyl-3-(13-methyltetradecyl)phthalic acid
SMILESCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCCCC(C)C
InChIInChI=1S/C25H40O4/c1-4-20-17-18-22(24(26)27)23(25(28)29)21(20)16-14-12-10-8-6-5-7-9-11-13-15-19(2)3/h17-19H,4-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyKKQNHJHZGLKQTA-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.14
Rot. Bonds16

About 4-ethyl-3-(13-methyltetradecyl)phthalic acid

4-ethyl-3-(13-methyltetradecyl)phthalic acid (PubChem CID 69475151) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-ethyl-3-(13-methyltetradecyl)phthalic acid.

Molecular Properties

Compound Name4-ethyl-3-(13-methyltetradecyl)phthalic acid
PubChem CID69475151
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name4-ethyl-3-(13-methyltetradecyl)phthalic acid
SMILESCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCCCC(C)C
InChIInChI=1S/C25H40O4/c1-4-20-17-18-22(24(26)27)23(25(28)29)21(20)16-14-12-10-8-6-5-7-9-11-13-15-19(2)3/h17-19H,4-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyKKQNHJHZGLKQTA-UHFFFAOYSA-N
XLogP7.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.14
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-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382
4-ethyl-3-pentadecylphthalic acid
CID 69473605
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
3-(11-methyldodecyl)phthalic acid
CID 69475876
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(13-methyltetradecyl)phthalic acid?
The IUPAC name of 4-ethyl-3-(13-methyltetradecyl)phthalic acid (CID 69475151) is 4-ethyl-3-(13-methyltetradecyl)phthalic acid.
What is the SMILES notation for 4-ethyl-3-(13-methyltetradecyl)phthalic acid?
The canonical SMILES for 4-ethyl-3-(13-methyltetradecyl)phthalic acid is CCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCCCC(C)C.
What is the InChIKey of 4-ethyl-3-(13-methyltetradecyl)phthalic acid?
The InChIKey is KKQNHJHZGLKQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-20-17-18-22(24(26)27)23(25(28)29)21(20)16-14-12-10-8-6-5-7-9-11-13-15-19(2)3/h17-19H,4-16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-ethyl-3-(13-methyltetradecyl)phthalic acid?
4-ethyl-3-(13-methyltetradecyl)phthalic acid has a molecular weight of 404.59 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(13-methyltetradecyl)phthalic acid is sourced from PubChem (CID 69475151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).