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

C28H46O4 — CID 155596441

IUPAC8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
SMILESCc1ccc(CCCCCCC(C)(C)C(=O)O)c(C)c1CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C28H46O4/c1-21-17-18-23(15-11-7-9-13-19-27(3,4)25(29)30)22(2)24(21)16-12-8-10-14-20-28(5,6)26(31)32/h17-18H,7-16,19-20H2,1-6H3,(H,29,30)(H,31,32)
InChIKeyKNMYAPLXVFPPJK-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.51
Rot. Bonds16

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

8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid (PubChem CID 155596441) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid.

Molecular Properties

Compound Name8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
PubChem CID155596441
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
SMILESCc1ccc(CCCCCCC(C)(C)C(=O)O)c(C)c1CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C28H46O4/c1-21-17-18-23(15-11-7-9-13-19-27(3,4)25(29)30)22(2)24(21)16-12-8-10-14-20-28(5,6)26(31)32/h17-18H,7-16,19-20H2,1-6H3,(H,29,30)(H,31,32)
InChIKeyKNMYAPLXVFPPJK-UHFFFAOYSA-N
XLogP7.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 158756383
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
2,2-dimethyl-4-(2,3,4-trimethylphenyl)butanoic acid
CID 116926970
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
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
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
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186

Frequently Asked Questions

What is the IUPAC name of 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid?
The IUPAC name of 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid (CID 155596441) is 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid.
What is the SMILES notation for 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid?
The canonical SMILES for 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid is Cc1ccc(CCCCCCC(C)(C)C(=O)O)c(C)c1CCCCCCC(C)(C)C(=O)O.
What is the InChIKey of 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid?
The InChIKey is KNMYAPLXVFPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-21-17-18-23(15-11-7-9-13-19-27(3,4)25(29)30)22(2)24(21)16-12-8-10-14-20-28(5,6)26(31)32/h17-18H,7-16,19-20H2,1-6H3,(H,29,30)(H,31,32).
What are the key properties of 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid?
8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid has a molecular weight of 446.67 g/mol, XLogP of 7.51, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid is sourced from PubChem (CID 155596441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).