3-(4-methoxy-6-oxopyran-2-yl)butanoic acid

C10H12O5 — CID 75368777

IUPAC3-(4-methoxy-6-oxopyran-2-yl)butanoic acid
SMILESCOc1cc(C(C)CC(=O)O)oc(=O)c1
InChIInChI=1S/C10H12O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyGXBVESSBUINHIO-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.23
Rot. Bonds4

About 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid

3-(4-methoxy-6-oxopyran-2-yl)butanoic acid (PubChem CID 75368777) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-6-oxopyran-2-yl)butanoic acid
PubChem CID75368777
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-(4-methoxy-6-oxopyran-2-yl)butanoic acid
SMILESCOc1cc(C(C)CC(=O)O)oc(=O)c1
InChIInChI=1S/C10H12O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyGXBVESSBUINHIO-UHFFFAOYSA-N
XLogP1.23
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-6-propan-2-ylpyran-2-one
CID 147687142
(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 100623149
5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 156603053
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
6-[(1R)-1,4-dihydroxybutyl]-4-methoxypyran-2-one
CID 170988717
N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]formamide
CID 138990076
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
(3R)-3-(5-methylfuran-2-yl)butanoic acid
CID 28791563
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-(5-methoxy-3,7-dimethyl-1H-indol-2-yl)butanoic acid
CID 84638582
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one
CID 67698536

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid?
The IUPAC name of 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid (CID 75368777) is 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid.
What is the SMILES notation for 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid?
The canonical SMILES for 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid is COc1cc(C(C)CC(=O)O)oc(=O)c1.
What is the InChIKey of 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid?
The InChIKey is GXBVESSBUINHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid?
3-(4-methoxy-6-oxopyran-2-yl)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-6-oxopyran-2-yl)butanoic acid is sourced from PubChem (CID 75368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).