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

C26H42O6 — CID 155771131

IUPAC8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
SMILESCC(C)(CCCCCCc1ccc(O)c(O)c1CCCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C26H42O6/c1-25(2,23(29)30)17-11-7-5-9-13-19-15-16-21(27)22(28)20(19)14-10-6-8-12-18-26(3,4)24(31)32/h15-16,27-28H,5-14,17-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyNIPUELRTGLNFAI-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.31
Rot. Bonds16

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

8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid (PubChem CID 155771131) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid.

Molecular Properties

Compound Name8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
PubChem CID155771131
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
SMILESCC(C)(CCCCCCc1ccc(O)c(O)c1CCCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C26H42O6/c1-25(2,23(29)30)17-11-7-5-9-13-19-15-16-21(27)22(28)20(19)14-10-6-8-12-18-26(3,4)24(31)32/h15-16,27-28H,5-14,17-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyNIPUELRTGLNFAI-UHFFFAOYSA-N
XLogP6.31
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
CID 170103878
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596441
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
6-[3-(5-formyloxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155770749
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 159187056
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596178
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473

Frequently Asked Questions

What is the IUPAC name of 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid?
The IUPAC name of 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid (CID 155771131) is 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid.
What is the SMILES notation for 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid?
The canonical SMILES for 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid is CC(C)(CCCCCCc1ccc(O)c(O)c1CCCCCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid?
The InChIKey is NIPUELRTGLNFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-25(2,23(29)30)17-11-7-5-9-13-19-15-16-21(27)22(28)20(19)14-10-6-8-12-18-26(3,4)24(31)32/h15-16,27-28H,5-14,17-18H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid?
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid has a molecular weight of 450.62 g/mol, XLogP of 6.31, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid is sourced from PubChem (CID 155771131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).