4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid

C26H30O8 — CID 174963783

IUPAC4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
SMILESCC(C)CCCCC(C)C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C26H30O8/c1-14(2)6-4-5-7-15(3)22(16-8-10-18(23(27)28)20(12-16)25(31)32)17-9-11-19(24(29)30)21(13-17)26(33)34/h8-15,22H,4-7H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyRNOAYYKDGNJFMN-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.46
Rot. Bonds12

About 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid

4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid (PubChem CID 174963783) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid.

Molecular Properties

Compound Name4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
PubChem CID174963783
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
SMILESCC(C)CCCCC(C)C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C26H30O8/c1-14(2)6-4-5-7-15(3)22(16-8-10-18(23(27)28)20(12-16)25(31)32)17-9-11-19(24(29)30)21(13-17)26(33)34/h8-15,22H,4-7H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyRNOAYYKDGNJFMN-UHFFFAOYSA-N
XLogP5.46
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,6-dimethylheptan-4-yl)phthalic acid
CID 175002799
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid
CID 57216932
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
CID 134587594
4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
CID 22214445
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
4-(1-amino-5-methylhexyl)benzoic acid
CID 67326826
2-(5-methylhexyl)benzoic acid
CID 122392323

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid?
The IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid (CID 174963783) is 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid.
What is the SMILES notation for 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid?
The canonical SMILES for 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid is CC(C)CCCCC(C)C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid?
The InChIKey is RNOAYYKDGNJFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8/c1-14(2)6-4-5-7-15(3)22(16-8-10-18(23(27)28)20(12-16)25(31)32)17-9-11-19(24(29)30)21(13-17)26(33)34/h8-15,22H,4-7H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid?
4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid has a molecular weight of 470.52 g/mol, XLogP of 5.46, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid is sourced from PubChem (CID 174963783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).