3,4-dioctylphthalic acid;2-methylquinoline

C34H47NO4 — CID 174789730

IUPAC3,4-dioctylphthalic acid;2-methylquinoline
SMILESCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.Cc1ccc2ccccc2n1
InChIInChI=1S/C24H38O4.C10H9N/c1-3-5-7-9-11-13-15-19-17-18-21(23(25)26)22(24(27)28)20(19)16-14-12-10-8-6-4-2;1-8-6-7-9-4-2-3-5-10(9)11-8/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);2-7H,1H3
InChIKeyIIJDJTWBURBDTC-UHFFFAOYSA-N
MW533.75 g/mol
LogP9.43
Rot. Bonds16

About 3,4-dioctylphthalic acid;2-methylquinoline

3,4-dioctylphthalic acid;2-methylquinoline (PubChem CID 174789730) has the molecular formula C34H47NO4 and a molecular weight of 533.75 g/mol. Its IUPAC name is 3,4-dioctylphthalic acid;2-methylquinoline.

Molecular Properties

Compound Name3,4-dioctylphthalic acid;2-methylquinoline
PubChem CID174789730
Molecular FormulaC34H47NO4
Molecular Weight533.75 g/mol
Exact Mass533.35
IUPAC Name3,4-dioctylphthalic acid;2-methylquinoline
SMILESCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.Cc1ccc2ccccc2n1
InChIInChI=1S/C24H38O4.C10H9N/c1-3-5-7-9-11-13-15-19-17-18-21(23(25)26)22(24(27)28)20(19)16-14-12-10-8-6-4-2;1-8-6-7-9-4-2-3-5-10(9)11-8/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);2-7H,1H3
InChIKeyIIJDJTWBURBDTC-UHFFFAOYSA-N
XLogP9.43
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dioctylphthalic acid;2-methylquinoline 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-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
3,4-dioctylphthalic acid;furan
CID 174919574
3,4-dibutylphthalic acid;silicic acid
CID 67175411
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
4-heptadecyl-3-methylphthalic acid
CID 69470655
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctylphthalic acid;2-methylquinoline?
The IUPAC name of 3,4-dioctylphthalic acid;2-methylquinoline (CID 174789730) is 3,4-dioctylphthalic acid;2-methylquinoline.
What is the SMILES notation for 3,4-dioctylphthalic acid;2-methylquinoline?
The canonical SMILES for 3,4-dioctylphthalic acid;2-methylquinoline is CCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.Cc1ccc2ccccc2n1.
What is the InChIKey of 3,4-dioctylphthalic acid;2-methylquinoline?
The InChIKey is IIJDJTWBURBDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C10H9N/c1-3-5-7-9-11-13-15-19-17-18-21(23(25)26)22(24(27)28)20(19)16-14-12-10-8-6-4-2;1-8-6-7-9-4-2-3-5-10(9)11-8/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);2-7H,1H3.
What are the key properties of 3,4-dioctylphthalic acid;2-methylquinoline?
3,4-dioctylphthalic acid;2-methylquinoline has a molecular weight of 533.75 g/mol, XLogP of 9.43, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctylphthalic acid;2-methylquinoline is sourced from PubChem (CID 174789730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).