3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid

C16H24O7 — CID 162647133

IUPAC3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(O)c(CCC(=O)O)c(OC)c1CC(O)C(C)(C)O
InChIInChI=1S/C16H24O7/c1-16(2,21)13(18)7-10-12(22-3)8-11(17)9(15(10)23-4)5-6-14(19)20/h8,13,17-18,21H,5-7H2,1-4H3,(H,19,20)
InChIKeyUURDWKKOQDLMJW-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.10
Rot. Bonds8

About 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid

3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid (PubChem CID 162647133) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid
PubChem CID162647133
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(O)c(CCC(=O)O)c(OC)c1CC(O)C(C)(C)O
InChIInChI=1S/C16H24O7/c1-16(2,21)13(18)7-10-12(22-3)8-11(17)9(15(10)23-4)5-6-14(19)20/h8,13,17-18,21H,5-7H2,1-4H3,(H,19,20)
InChIKeyUURDWKKOQDLMJW-UHFFFAOYSA-N
XLogP1.10
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid (CID 162647133) is 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid is COc1cc(O)c(CCC(=O)O)c(OC)c1CC(O)C(C)(C)O.
What is the InChIKey of 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid?
The InChIKey is UURDWKKOQDLMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-16(2,21)13(18)7-10-12(22-3)8-11(17)9(15(10)23-4)5-6-14(19)20/h8,13,17-18,21H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid?
3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid has a molecular weight of 328.36 g/mol, XLogP of 1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 162647133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).