4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid

C9H14O5 — CID 88614401

IUPAC4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid
SMILESCOC(C)C(=O)C(CC(C)=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(10)4-7(9(12)13)8(11)6(2)14-3/h6-7H,4H2,1-3H3,(H,12,13)
InChIKeyIQTZGVFDAAZGCG-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.27
Rot. Bonds6

About 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid

4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid (PubChem CID 88614401) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid.

Molecular Properties

Compound Name4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid
PubChem CID88614401
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid
SMILESCOC(C)C(=O)C(CC(C)=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(10)4-7(9(12)13)8(11)6(2)14-3/h6-7H,4H2,1-3H3,(H,12,13)
InChIKeyIQTZGVFDAAZGCG-UHFFFAOYSA-N
XLogP0.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-methoxypentan-2-one
CID 10749159
2-methoxypropanoic acid;titanium
CID 175177225
2-methoxypropanoic acid;zirconium
CID 174567743
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
acetic acid;1-methoxy-N-(1-methoxyethyl)ethanamine
CID 173051578
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
methyl 3-methyl-5-oxohexanoate
CID 13198405
3-acetylhexane-2,5-dione;titanium
CID 87654049
methyl 3-methoxy-5-oxohexanoate
CID 166967447
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid?
The IUPAC name of 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid (CID 88614401) is 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid.
What is the SMILES notation for 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid?
The canonical SMILES for 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid is COC(C)C(=O)C(CC(C)=O)C(=O)O.
What is the InChIKey of 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid?
The InChIKey is IQTZGVFDAAZGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-5(10)4-7(9(12)13)8(11)6(2)14-3/h6-7H,4H2,1-3H3,(H,12,13).
What are the key properties of 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid?
4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid is sourced from PubChem (CID 88614401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).