2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid

C8H10O7 — CID 44568199

IUPAC2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
SMILESCOC(=O)CC(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyFEADGWBITWEWSI-UHFFFAOYSA-N
MW218.16 g/mol
LogP-0.71
Rot. Bonds6

About 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid

2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid (PubChem CID 44568199) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
PubChem CID44568199
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
SMILESCOC(=O)CC(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyFEADGWBITWEWSI-UHFFFAOYSA-N
XLogP-0.71
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methoxymethyl)-4-oxopentanedioic acid
CID 15097822
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
2-ethyl-4-methoxy-4-oxobutanoate
CID 19842564
2-(3-methylbutyl)-4-oxopentanedioic acid
CID 11615539
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
CID 10656109
2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid
CID 163115659
2-(3-methoxy-3-oxopropyl)butanedioic acid
CID 54112724
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid (CID 44568199) is 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid is COC(=O)CC(CC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid?
The InChIKey is FEADGWBITWEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h4H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid?
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid has a molecular weight of 218.16 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid is sourced from PubChem (CID 44568199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).