3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid

C10H12O7 — CID 10900853

IUPAC3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid
SMILESCOC1=CC(CCC(=O)O)(CC(=O)O)OC1=O
InChIInChI=1S/C10H12O7/c1-16-6-4-10(5-8(13)14,17-9(6)15)3-2-7(11)12/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNTVPPSKNXGYIFR-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.15
Rot. Bonds6

About 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid

3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid (PubChem CID 10900853) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid
PubChem CID10900853
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid
SMILESCOC1=CC(CCC(=O)O)(CC(=O)O)OC1=O
InChIInChI=1S/C10H12O7/c1-16-6-4-10(5-8(13)14,17-9(6)15)3-2-7(11)12/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNTVPPSKNXGYIFR-UHFFFAOYSA-N
XLogP0.15
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid
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3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid
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CID 140546317
3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
CID 15157481
2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004384
2-[1-(4-methoxy-3-phenylphenyl)cyclopropyl]acetic acid
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2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid
CID 134107078
3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
CID 123800940
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid?
The IUPAC name of 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid (CID 10900853) is 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid is COC1=CC(CCC(=O)O)(CC(=O)O)OC1=O.
What is the InChIKey of 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid?
The InChIKey is NTVPPSKNXGYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c1-16-6-4-10(5-8(13)14,17-9(6)15)3-2-7(11)12/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid?
3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid has a molecular weight of 244.20 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid is sourced from PubChem (CID 10900853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).