6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid

C22H34O6 — CID 155596302

IUPAC6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(CCCCC(C)(C)C(=O)O)c(O)cc1O)C(=O)O
InChIInChI=1S/C22H34O6/c1-21(2,19(25)26)11-7-5-9-15-13-16(18(24)14-17(15)23)10-6-8-12-22(3,4)20(27)28/h13-14,23-24H,5-12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyZGDDKSAMUAPEEV-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.74
Rot. Bonds12

About 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid

6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid (PubChem CID 155596302) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
PubChem CID155596302
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(CCCCC(C)(C)C(=O)O)c(O)cc1O)C(=O)O
InChIInChI=1S/C22H34O6/c1-21(2,19(25)26)11-7-5-9-15-13-16(18(24)14-17(15)23)10-6-8-12-22(3,4)20(27)28/h13-14,23-24H,5-12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyZGDDKSAMUAPEEV-UHFFFAOYSA-N
XLogP4.74
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
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-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid
CID 155596184
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 157114914
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid (CID 155596302) is 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid is CC(C)(CCCCc1cc(CCCCC(C)(C)C(=O)O)c(O)cc1O)C(=O)O.
What is the InChIKey of 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
The InChIKey is ZGDDKSAMUAPEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-21(2,19(25)26)11-7-5-9-15-13-16(18(24)14-17(15)23)10-6-8-12-22(3,4)20(27)28/h13-14,23-24H,5-12H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid has a molecular weight of 394.51 g/mol, XLogP of 4.74, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 155596302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).