4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid

C17H22O6 — CID 152693178

IUPAC4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid
SMILESCC(=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O)CCC(=O)O
InChIInChI=1S/C17H22O6/c1-9(2)16(22)15-13(19)8-12(18)11(17(15)23)6-4-10(3)5-7-14(20)21/h4,8-9,18-19,23H,5-7H2,1-3H3,(H,20,21)
InChIKeyZPZOVFWNOIVBPV-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.00
Rot. Bonds7

About 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid

4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid (PubChem CID 152693178) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid.

Molecular Properties

Compound Name4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid
PubChem CID152693178
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid
SMILESCC(=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O)CCC(=O)O
InChIInChI=1S/C17H22O6/c1-9(2)16(22)15-13(19)8-12(18)11(17(15)23)6-4-10(3)5-7-14(20)21/h4,8-9,18-19,23H,5-7H2,1-3H3,(H,20,21)
InChIKeyZPZOVFWNOIVBPV-UHFFFAOYSA-N
XLogP3.00
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid?
The IUPAC name of 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid (CID 152693178) is 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid.
What is the SMILES notation for 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid?
The canonical SMILES for 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid is CC(=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid?
The InChIKey is ZPZOVFWNOIVBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-9(2)16(22)15-13(19)8-12(18)11(17(15)23)6-4-10(3)5-7-14(20)21/h4,8-9,18-19,23H,5-7H2,1-3H3,(H,20,21).
What are the key properties of 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid?
4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]hex-4-enoic acid is sourced from PubChem (CID 152693178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).