3-(2-methylpropyl)-4-undecylphthalic acid

C23H36O4 — CID 69470722

IUPAC3-(2-methylpropyl)-4-undecylphthalic acid
SMILESCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CC(C)C
InChIInChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-14-15-19(22(24)25)21(23(26)27)20(18)16-17(2)3/h14-15,17H,4-13,16H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyIIKHOIXCXNOKHW-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.35
Rot. Bonds14

About 3-(2-methylpropyl)-4-undecylphthalic acid

3-(2-methylpropyl)-4-undecylphthalic acid (PubChem CID 69470722) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-undecylphthalic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-undecylphthalic acid
PubChem CID69470722
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name3-(2-methylpropyl)-4-undecylphthalic acid
SMILESCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CC(C)C
InChIInChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-14-15-19(22(24)25)21(23(26)27)20(18)16-17(2)3/h14-15,17H,4-13,16H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyIIKHOIXCXNOKHW-UHFFFAOYSA-N
XLogP6.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-methylpropyl)-4-undecylphthalic 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-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
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
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
3-butan-2-yl-4-tridecylphthalic acid
CID 69471715
3-butan-2-yl-4-octylphthalic acid
CID 69473429
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3,4-dioctylphthalic acid;furan
CID 174919574
4-heptadecyl-3-methylphthalic acid
CID 69470655

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-undecylphthalic acid?
The IUPAC name of 3-(2-methylpropyl)-4-undecylphthalic acid (CID 69470722) is 3-(2-methylpropyl)-4-undecylphthalic acid.
What is the SMILES notation for 3-(2-methylpropyl)-4-undecylphthalic acid?
The canonical SMILES for 3-(2-methylpropyl)-4-undecylphthalic acid is CCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CC(C)C.
What is the InChIKey of 3-(2-methylpropyl)-4-undecylphthalic acid?
The InChIKey is IIKHOIXCXNOKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-14-15-19(22(24)25)21(23(26)27)20(18)16-17(2)3/h14-15,17H,4-13,16H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-(2-methylpropyl)-4-undecylphthalic acid?
3-(2-methylpropyl)-4-undecylphthalic acid has a molecular weight of 376.54 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-undecylphthalic acid is sourced from PubChem (CID 69470722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).