7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid

C24H38O4 — CID 155770738

IUPAC7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1cccc(CCCCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C24H38O4/c1-23(2,21(25)26)16-9-5-7-12-19-14-11-15-20(18-19)13-8-6-10-17-24(3,4)22(27)28/h11,14-15,18H,5-10,12-13,16-17H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyXLIAYBPASWZOOV-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.11
Rot. Bonds14

About 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid

7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid (PubChem CID 155770738) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
PubChem CID155770738
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1cccc(CCCCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C24H38O4/c1-23(2,21(25)26)16-9-5-7-12-19-14-11-15-20(18-19)13-8-6-10-17-24(3,4)22(27)28/h11,14-15,18H,5-10,12-13,16-17H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyXLIAYBPASWZOOV-UHFFFAOYSA-N
XLogP6.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.11
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

7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
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
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595162
1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595088
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid (CID 155770738) is 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCCc1cccc(CCCCCC(C)(C)C(=O)O)c1)C(=O)O.
What is the InChIKey of 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid?
The InChIKey is XLIAYBPASWZOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-23(2,21(25)26)16-9-5-7-12-19-14-11-15-20(18-19)13-8-6-10-17-24(3,4)22(27)28/h11,14-15,18H,5-10,12-13,16-17H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid?
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155770738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).