2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid

C14H20O6 — CID 62397627

IUPAC2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H20O6/c1-5-8(14(16)17)11(15)9-6-7-10(18-2)13(20-4)12(9)19-3/h6-8,11,15H,5H2,1-4H3,(H,16,17)
InChIKeyWMNULRHHQROEHO-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.86
Rot. Bonds7

About 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid

2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid (PubChem CID 62397627) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
PubChem CID62397627
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H20O6/c1-5-8(14(16)17)11(15)9-6-7-10(18-2)13(20-4)12(9)19-3/h6-8,11,15H,5H2,1-4H3,(H,16,17)
InChIKeyWMNULRHHQROEHO-UHFFFAOYSA-N
XLogP1.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
2-[(2-ethoxyphenyl)-hydroxymethyl]butanoic acid
CID 62397820
2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
CID 62399237
2-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 117328303
2-(3,4-dimethoxy-2-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428843
2-(aminomethyl)-3-methyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 65185942
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 97180338
3-(2-methoxyphenyl)-2-(2,3,4-trimethoxyphenyl)propanoic acid
CID 112720015

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid (CID 62397627) is 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid is CCC(C(=O)O)C(O)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid?
The InChIKey is WMNULRHHQROEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-8(14(16)17)11(15)9-6-7-10(18-2)13(20-4)12(9)19-3/h6-8,11,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid?
2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 62397627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).