3-heptadecyl-4-methylphthalic acid

C26H42O4 — CID 69470656

IUPAC3-heptadecyl-4-methylphthalic acid
SMILESCCCCCCCCCCCCCCCCCc1c(C)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(2)19-20-23(25(27)28)24(22)26(29)30/h19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXVJVQEJCPNDFKH-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.81
Rot. Bonds18

About 3-heptadecyl-4-methylphthalic acid

3-heptadecyl-4-methylphthalic acid (PubChem CID 69470656) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 3-heptadecyl-4-methylphthalic acid.

Molecular Properties

Compound Name3-heptadecyl-4-methylphthalic acid
PubChem CID69470656
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name3-heptadecyl-4-methylphthalic acid
SMILESCCCCCCCCCCCCCCCCCc1c(C)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(2)19-20-23(25(27)28)24(22)26(29)30/h19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXVJVQEJCPNDFKH-UHFFFAOYSA-N
XLogP7.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-heptadecyl-4-methylphthalic 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

2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
3-nonyl-4-octylphthalic acid
CID 54095595
4-ethyl-3-pentadecylphthalic acid
CID 69473605
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-dihexadecylterephthalic acid
CID 70135464
4-butan-2-yl-3-heptylphthalic acid
CID 69471939

Frequently Asked Questions

What is the IUPAC name of 3-heptadecyl-4-methylphthalic acid?
The IUPAC name of 3-heptadecyl-4-methylphthalic acid (CID 69470656) is 3-heptadecyl-4-methylphthalic acid.
What is the SMILES notation for 3-heptadecyl-4-methylphthalic acid?
The canonical SMILES for 3-heptadecyl-4-methylphthalic acid is CCCCCCCCCCCCCCCCCc1c(C)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-heptadecyl-4-methylphthalic acid?
The InChIKey is XVJVQEJCPNDFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(2)19-20-23(25(27)28)24(22)26(29)30/h19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-heptadecyl-4-methylphthalic acid?
3-heptadecyl-4-methylphthalic acid has a molecular weight of 418.62 g/mol, XLogP of 7.81, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecyl-4-methylphthalic acid is sourced from PubChem (CID 69470656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).