7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid

C23H38O4 — CID 157114914

IUPAC7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(C)CCCCc1cc(O)cc(O)c1CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C23H38O4/c1-22(2,3)13-10-8-11-17-15-18(24)16-20(25)19(17)12-7-6-9-14-23(4,5)21(26)27/h15-16,24-25H,6-14H2,1-5H3,(H,26,27)
InChIKeyAVQPOEDIOQLGGK-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.07
Rot. Bonds11

About 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid

7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 157114914) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID157114914
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(C)CCCCc1cc(O)cc(O)c1CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C23H38O4/c1-22(2,3)13-10-8-11-17-15-18(24)16-20(25)19(17)12-7-6-9-14-23(4,5)21(26)27/h15-16,24-25H,6-14H2,1-5H3,(H,26,27)
InChIKeyAVQPOEDIOQLGGK-UHFFFAOYSA-N
XLogP6.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-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

1-[5-[2-(6-carboxy-6-methylheptyl)-3,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771263
1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770556
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 159187056
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770522
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 158756383
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid
CID 158913397
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
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid (CID 157114914) is 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(C)CCCCc1cc(O)cc(O)c1CCCCCC(C)(C)C(=O)O.
What is the InChIKey of 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is AVQPOEDIOQLGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-22(2,3)13-10-8-11-17-15-18(24)16-20(25)19(17)12-7-6-9-14-23(4,5)21(26)27/h15-16,24-25H,6-14H2,1-5H3,(H,26,27).
What are the key properties of 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 378.55 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 157114914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).