7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid

C25H42O5 — CID 159187056

IUPAC7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(C)CCCCCCc1c(O)cc(O)c(O)c1CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C25H42O5/c1-24(2,3)15-11-7-6-9-13-18-19(22(28)21(27)17-20(18)26)14-10-8-12-16-25(4,5)23(29)30/h17,26-28H,6-16H2,1-5H3,(H,29,30)
InChIKeyRBPCZMUGQWKZOL-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.56
Rot. Bonds13

About 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid

7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 159187056) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID159187056
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(C)CCCCCCc1c(O)cc(O)c(O)c1CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C25H42O5/c1-24(2,3)15-11-7-6-9-13-18-19(22(28)21(27)17-20(18)26)14-10-8-12-16-25(4,5)23(29)30/h17,26-28H,6-16H2,1-5H3,(H,29,30)
InChIKeyRBPCZMUGQWKZOL-UHFFFAOYSA-N
XLogP6.56
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.56
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid (CID 159187056) is 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(C)CCCCCCc1c(O)cc(O)c(O)c1CCCCCC(C)(C)C(=O)O.
What is the InChIKey of 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is RBPCZMUGQWKZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-24(2,3)15-11-7-6-9-13-18-19(22(28)21(27)17-20(18)26)14-10-8-12-16-25(4,5)23(29)30/h17,26-28H,6-16H2,1-5H3,(H,29,30).
What are the key properties of 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 422.61 g/mol, XLogP of 6.56, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 159187056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).