7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid

C23H36O5 — CID 155596139

IUPAC7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1ccc(O)c(CCCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C23H36O5/c1-22(2,20(25)26)14-8-5-6-10-17-12-13-19(24)18(16-17)11-7-9-15-23(3,4)21(27)28/h12-13,16,24H,5-11,14-15H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyGFSRNTLIZONVKP-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.43
Rot. Bonds13

About 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid

7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155596139) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID155596139
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1ccc(O)c(CCCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C23H36O5/c1-22(2,20(25)26)14-8-5-6-10-17-12-13-19(24)18(16-17)11-7-9-15-23(3,4)21(27)28/h12-13,16,24H,5-11,14-15H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyGFSRNTLIZONVKP-UHFFFAOYSA-N
XLogP5.43
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic 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

5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid
CID 155596184
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
4-nonyl-2-pentylphenol
CID 86162849
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
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 157114914

Frequently Asked Questions

What is the IUPAC name of 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid (CID 155596139) is 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCCc1ccc(O)c(CCCCC(C)(C)C(=O)O)c1)C(=O)O.
What is the InChIKey of 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is GFSRNTLIZONVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-22(2,20(25)26)14-8-5-6-10-17-12-13-19(24)18(16-17)11-7-9-15-23(3,4)21(27)28/h12-13,16,24H,5-11,14-15H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 392.54 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155596139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).