4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid

C15H22O6 — CID 79414175

IUPAC4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(O)C(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C15H22O6/c1-8(9(2)15(17)18)14(16)10-6-12(20-4)13(21-5)7-11(10)19-3/h6-9,14,16H,1-5H3,(H,17,18)
InChIKeyUTAJRZUNASGFNB-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.10
Rot. Bonds7

About 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid

4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid (PubChem CID 79414175) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid
PubChem CID79414175
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(O)C(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C15H22O6/c1-8(9(2)15(17)18)14(16)10-6-12(20-4)13(21-5)7-11(10)19-3/h6-9,14,16H,1-5H3,(H,17,18)
InChIKeyUTAJRZUNASGFNB-UHFFFAOYSA-N
XLogP2.10
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 162953882
2-(2,5-dimethoxy-4-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428822
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401
(1R)-1-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-2-one
CID 46848158
3-amino-2-methyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65190714
4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 104817908
2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117398867
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 61001564
1-phenyl-2-(2,4,5-trimethoxyphenyl)propan-1-one
CID 69180019
4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 79413515

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid?
The IUPAC name of 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid (CID 79414175) is 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid is COc1cc(OC)c(C(O)C(C)C(C)C(=O)O)cc1OC.
What is the InChIKey of 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid?
The InChIKey is UTAJRZUNASGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-8(9(2)15(17)18)14(16)10-6-12(20-4)13(21-5)7-11(10)19-3/h6-9,14,16H,1-5H3,(H,17,18).
What are the key properties of 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid?
4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid is sourced from PubChem (CID 79414175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).