8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid

C29H48O4 — CID 155596473

IUPAC8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
SMILESCc1c(CCCCCCC(C)(C)C(=O)O)cc(CCCCCCC(C)(C)C(=O)O)c(C)c1C
InChIInChI=1S/C29H48O4/c1-21-22(2)24(16-12-8-10-14-18-28(4,5)26(30)31)20-25(23(21)3)17-13-9-11-15-19-29(6,7)27(32)33/h20H,8-19H2,1-7H3,(H,30,31)(H,32,33)
InChIKeyQUXGBCGITINZHY-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.82
Rot. Bonds16

About 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid

8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid (PubChem CID 155596473) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid.

Molecular Properties

Compound Name8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
PubChem CID155596473
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
SMILESCc1c(CCCCCCC(C)(C)C(=O)O)cc(CCCCCCC(C)(C)C(=O)O)c(C)c1C
InChIInChI=1S/C29H48O4/c1-21-22(2)24(16-12-8-10-14-18-28(4,5)26(30)31)20-25(23(21)3)17-13-9-11-15-19-29(6,7)27(32)33/h20H,8-19H2,1-7H3,(H,30,31)(H,32,33)
InChIKeyQUXGBCGITINZHY-UHFFFAOYSA-N
XLogP7.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid with MolForge

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Related Compounds

8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596441
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771077
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 157114914

Frequently Asked Questions

What is the IUPAC name of 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid?
The IUPAC name of 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid (CID 155596473) is 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid.
What is the SMILES notation for 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid?
The canonical SMILES for 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid is Cc1c(CCCCCCC(C)(C)C(=O)O)cc(CCCCCCC(C)(C)C(=O)O)c(C)c1C.
What is the InChIKey of 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid?
The InChIKey is QUXGBCGITINZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-21-22(2)24(16-12-8-10-14-18-28(4,5)26(30)31)20-25(23(21)3)17-13-9-11-15-19-29(6,7)27(32)33/h20H,8-19H2,1-7H3,(H,30,31)(H,32,33).
What are the key properties of 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid?
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid has a molecular weight of 460.70 g/mol, XLogP of 7.82, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid is sourced from PubChem (CID 155596473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).