2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid

C9H14O6 — CID 58012582

IUPAC2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid
SMILESCOC(C)(C(C)=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-5(10)9(2,15-3)6(8(13)14)4-7(11)12/h6H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyMMQYVPNRJFAXNB-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.16
Rot. Bonds6

About 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid

2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid (PubChem CID 58012582) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid
PubChem CID58012582
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid
SMILESCOC(C)(C(C)=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-5(10)9(2,15-3)6(8(13)14)4-7(11)12/h6H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyMMQYVPNRJFAXNB-UHFFFAOYSA-N
XLogP0.16
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
3-methoxy-3,4-dimethylpentan-2-one
CID 83225040
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
sodium;hydride;3-hydroxybutane-1,2,3-tricarboxylic acid
CID 175068957
3-phosphorosobutane-1,2,3-tricarboxylic acid
CID 174406294
2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid
CID 118327982
3-hydroxypentane-1,2,3-tricarboxylic acid
CID 19799958
2-(dimethoxymethyl)butanedioic acid
CID 139917524
1-chloropropane-1,1,2,3-tetracarboxylic acid
CID 88740081
3-(diethylamino)-5-methoxy-5-methylhexanoic acid
CID 106676479
4-hydroxy-6-methoxy-3,6-dimethylheptanoic acid
CID 106676229
3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
CID 144807783

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid?
The IUPAC name of 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid (CID 58012582) is 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid.
What is the SMILES notation for 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid?
The canonical SMILES for 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid is COC(C)(C(C)=O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid?
The InChIKey is MMQYVPNRJFAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(10)9(2,15-3)6(8(13)14)4-7(11)12/h6H,4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid?
2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid is sourced from PubChem (CID 58012582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).