4-methyl-3-octan-2-ylphthalic acid

C17H24O4 — CID 69472032

IUPAC4-methyl-3-octan-2-ylphthalic acid
SMILESCCCCCCC(C)c1c(C)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C17H24O4/c1-4-5-6-7-8-11(2)14-12(3)9-10-13(16(18)19)15(14)17(20)21/h9-11H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyDNZKIHXDRJCVMV-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.47
Rot. Bonds8

About 4-methyl-3-octan-2-ylphthalic acid

4-methyl-3-octan-2-ylphthalic acid (PubChem CID 69472032) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-methyl-3-octan-2-ylphthalic acid.

Molecular Properties

Compound Name4-methyl-3-octan-2-ylphthalic acid
PubChem CID69472032
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-methyl-3-octan-2-ylphthalic acid
SMILESCCCCCCC(C)c1c(C)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C17H24O4/c1-4-5-6-7-8-11(2)14-12(3)9-10-13(16(18)19)15(14)17(20)21/h9-11H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyDNZKIHXDRJCVMV-UHFFFAOYSA-N
XLogP4.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-3-octan-2-ylphthalic 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

3-butan-2-yl-4-tridecylphthalic acid
CID 69471715
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3-butan-2-yl-4-octylphthalic acid
CID 69473429
3-heptadecyl-4-methylphthalic acid
CID 69470656
3,4-di(decan-4-yl)phthalic acid
CID 118111272
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037
4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid
CID 54143289
3-docosan-11-ylphthalic acid
CID 67127150

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-octan-2-ylphthalic acid?
The IUPAC name of 4-methyl-3-octan-2-ylphthalic acid (CID 69472032) is 4-methyl-3-octan-2-ylphthalic acid.
What is the SMILES notation for 4-methyl-3-octan-2-ylphthalic acid?
The canonical SMILES for 4-methyl-3-octan-2-ylphthalic acid is CCCCCCC(C)c1c(C)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-methyl-3-octan-2-ylphthalic acid?
The InChIKey is DNZKIHXDRJCVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-6-7-8-11(2)14-12(3)9-10-13(16(18)19)15(14)17(20)21/h9-11H,4-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-3-octan-2-ylphthalic acid?
4-methyl-3-octan-2-ylphthalic acid has a molecular weight of 292.38 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-octan-2-ylphthalic acid is sourced from PubChem (CID 69472032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).