5-methoxy-3-methyl-4,5-dioxopentanoic acid

C7H10O5 — CID 87149021

IUPAC5-methoxy-3-methyl-4,5-dioxopentanoic acid
SMILESCOC(=O)C(=O)C(C)CC(=O)O
InChIInChI=1S/C7H10O5/c1-4(3-5(8)9)6(10)7(11)12-2/h4H,3H2,1-2H3,(H,8,9)
InChIKeyHJDNOBAPGVHEGW-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.16
Rot. Bonds4

About 5-methoxy-3-methyl-4,5-dioxopentanoic acid

5-methoxy-3-methyl-4,5-dioxopentanoic acid (PubChem CID 87149021) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 5-methoxy-3-methyl-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name5-methoxy-3-methyl-4,5-dioxopentanoic acid
PubChem CID87149021
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name5-methoxy-3-methyl-4,5-dioxopentanoic acid
SMILESCOC(=O)C(=O)C(C)CC(=O)O
InChIInChI=1S/C7H10O5/c1-4(3-5(8)9)6(10)7(11)12-2/h4H,3H2,1-2H3,(H,8,9)
InChIKeyHJDNOBAPGVHEGW-UHFFFAOYSA-N
XLogP-0.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4,5-dioxohexanoic acid
CID 141073391
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
(3S)-3-methoxybutanoic acid
CID 51374275
CID 90459779
CID 90459779
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
4-methoxy-3-methyl-4-oxobutanoic acid;phenol
CID 68856622
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 61182850
3-methylbutanoic acid
CID 20849036

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-4,5-dioxopentanoic acid?
The IUPAC name of 5-methoxy-3-methyl-4,5-dioxopentanoic acid (CID 87149021) is 5-methoxy-3-methyl-4,5-dioxopentanoic acid.
What is the SMILES notation for 5-methoxy-3-methyl-4,5-dioxopentanoic acid?
The canonical SMILES for 5-methoxy-3-methyl-4,5-dioxopentanoic acid is COC(=O)C(=O)C(C)CC(=O)O.
What is the InChIKey of 5-methoxy-3-methyl-4,5-dioxopentanoic acid?
The InChIKey is HJDNOBAPGVHEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(3-5(8)9)6(10)7(11)12-2/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of 5-methoxy-3-methyl-4,5-dioxopentanoic acid?
5-methoxy-3-methyl-4,5-dioxopentanoic acid has a molecular weight of 174.15 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-4,5-dioxopentanoic acid is sourced from PubChem (CID 87149021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).