5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid

C20H32O5 — CID 158913397

IUPAC5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(C)CCCc1c(O)cc(O)c(O)c1CCCC(C)(C)C(=O)O
InChIInChI=1S/C20H32O5/c1-19(2,3)10-6-8-13-14(17(23)16(22)12-15(13)21)9-7-11-20(4,5)18(24)25/h12,21-23H,6-11H2,1-5H3,(H,24,25)
InChIKeyFZHGBMPQNONRHC-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.61
Rot. Bonds8

About 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid

5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid (PubChem CID 158913397) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid
PubChem CID158913397
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(C)CCCc1c(O)cc(O)c(O)c1CCCC(C)(C)C(=O)O
InChIInChI=1S/C20H32O5/c1-19(2,3)10-6-8-13-14(17(23)16(22)12-15(13)21)9-7-11-20(4,5)18(24)25/h12,21-23H,6-11H2,1-5H3,(H,24,25)
InChIKeyFZHGBMPQNONRHC-UHFFFAOYSA-N
XLogP4.61
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid (CID 158913397) is 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid is CC(C)(C)CCCc1c(O)cc(O)c(O)c1CCCC(C)(C)C(=O)O.
What is the InChIKey of 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid?
The InChIKey is FZHGBMPQNONRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-19(2,3)10-6-8-13-14(17(23)16(22)12-15(13)21)9-7-11-20(4,5)18(24)25/h12,21-23H,6-11H2,1-5H3,(H,24,25).
What are the key properties of 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid?
5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid has a molecular weight of 352.47 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 158913397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).