3-(2,4,6-trimethoxyphenyl)butanoic acid

C13H18O5 — CID 112513775

IUPAC3-(2,4,6-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(C)CC(=O)O)c(OC)c1
InChIInChI=1S/C13H18O5/c1-8(5-12(14)15)13-10(17-3)6-9(16-2)7-11(13)18-4/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyYZQINKRPQBLGKF-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.29
Rot. Bonds6

About 3-(2,4,6-trimethoxyphenyl)butanoic acid

3-(2,4,6-trimethoxyphenyl)butanoic acid (PubChem CID 112513775) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(2,4,6-trimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2,4,6-trimethoxyphenyl)butanoic acid
PubChem CID112513775
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(2,4,6-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(C)CC(=O)O)c(OC)c1
InChIInChI=1S/C13H18O5/c1-8(5-12(14)15)13-10(17-3)6-9(16-2)7-11(13)18-4/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyYZQINKRPQBLGKF-UHFFFAOYSA-N
XLogP2.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552
3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid
CID 117426323
(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
CID 86312414
3-(4-methoxy-6-oxopyran-2-yl)butanoic acid
CID 75368777
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
CID 84690415
3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
CID 117033490
2-(2-methylpropylamino)-2-(2,4,6-trimethoxyphenyl)acetic acid
CID 61001191
3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid
CID 84813959

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethoxyphenyl)butanoic acid?
The IUPAC name of 3-(2,4,6-trimethoxyphenyl)butanoic acid (CID 112513775) is 3-(2,4,6-trimethoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(2,4,6-trimethoxyphenyl)butanoic acid?
The canonical SMILES for 3-(2,4,6-trimethoxyphenyl)butanoic acid is COc1cc(OC)c(C(C)CC(=O)O)c(OC)c1.
What is the InChIKey of 3-(2,4,6-trimethoxyphenyl)butanoic acid?
The InChIKey is YZQINKRPQBLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(5-12(14)15)13-10(17-3)6-9(16-2)7-11(13)18-4/h6-8H,5H2,1-4H3,(H,14,15).
What are the key properties of 3-(2,4,6-trimethoxyphenyl)butanoic acid?
3-(2,4,6-trimethoxyphenyl)butanoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethoxyphenyl)butanoic acid is sourced from PubChem (CID 112513775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).