4-methyl-3-(8-methylnonyl)phthalic acid

C19H28O4 — CID 69474382

IUPAC4-methyl-3-(8-methylnonyl)phthalic acid
SMILESCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC(C)C
InChIInChI=1S/C19H28O4/c1-13(2)9-7-5-4-6-8-10-15-14(3)11-12-16(18(20)21)17(15)19(22)23/h11-13H,4-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVYWMTWMKRYPRNN-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.93
Rot. Bonds10

About 4-methyl-3-(8-methylnonyl)phthalic acid

4-methyl-3-(8-methylnonyl)phthalic acid (PubChem CID 69474382) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-methyl-3-(8-methylnonyl)phthalic acid.

Molecular Properties

Compound Name4-methyl-3-(8-methylnonyl)phthalic acid
PubChem CID69474382
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-methyl-3-(8-methylnonyl)phthalic acid
SMILESCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC(C)C
InChIInChI=1S/C19H28O4/c1-13(2)9-7-5-4-6-8-10-15-14(3)11-12-16(18(20)21)17(15)19(22)23/h11-13H,4-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVYWMTWMKRYPRNN-UHFFFAOYSA-N
XLogP4.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.93
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-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
3-heptadecyl-4-methylphthalic acid
CID 69470656
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
3-(11-methyldodecyl)phthalic acid
CID 69475876
4-methyl-3-octan-2-ylphthalic acid
CID 69472032
2-(6-methylheptyl)benzoic acid
CID 23133407
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
4-ethyl-3-pentadecylphthalic acid
CID 69473605

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(8-methylnonyl)phthalic acid?
The IUPAC name of 4-methyl-3-(8-methylnonyl)phthalic acid (CID 69474382) is 4-methyl-3-(8-methylnonyl)phthalic acid.
What is the SMILES notation for 4-methyl-3-(8-methylnonyl)phthalic acid?
The canonical SMILES for 4-methyl-3-(8-methylnonyl)phthalic acid is Cc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC(C)C.
What is the InChIKey of 4-methyl-3-(8-methylnonyl)phthalic acid?
The InChIKey is VYWMTWMKRYPRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(2)9-7-5-4-6-8-10-15-14(3)11-12-16(18(20)21)17(15)19(22)23/h11-13H,4-10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-methyl-3-(8-methylnonyl)phthalic acid?
4-methyl-3-(8-methylnonyl)phthalic acid has a molecular weight of 320.43 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(8-methylnonyl)phthalic acid is sourced from PubChem (CID 69474382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).