1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate

C12H14O10 — CID 174624038

IUPAC1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
SMILESCOC(=O)C(O)CC(=O)OC(=O)CCC(=O)OC(=O)C(C)=O
InChIInChI=1S/C12H14O10/c1-6(13)11(18)22-9(16)4-3-8(15)21-10(17)5-7(14)12(19)20-2/h7,14H,3-5H2,1-2H3
InChIKeyRAPOIJAUTRRWJW-UHFFFAOYSA-N
MW318.23 g/mol
LogP-1.58
Rot. Bonds7

About 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate

1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate (PubChem CID 174624038) has the molecular formula C12H14O10 and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
PubChem CID174624038
Molecular FormulaC12H14O10
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Name1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
SMILESCOC(=O)C(O)CC(=O)OC(=O)CCC(=O)OC(=O)C(C)=O
InChIInChI=1S/C12H14O10/c1-6(13)11(18)22-9(16)4-3-8(15)21-10(17)5-7(14)12(19)20-2/h7,14H,3-5H2,1-2H3
InChIKeyRAPOIJAUTRRWJW-UHFFFAOYSA-N
XLogP-1.58
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate with MolForge

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Related Compounds

acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
CID 88938742
disodium;diacetyl 2-hydroxybutanedioate;hydride
CID 175235846
CID 158648791
CID 158648791
dimethyl 2-hydroxyhexanedioate
CID 13448463
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
acetic acid;propanoyl 2-oxopropanoate
CID 87154355

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate?
The IUPAC name of 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate (CID 174624038) is 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate?
The canonical SMILES for 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate is COC(=O)C(O)CC(=O)OC(=O)CCC(=O)OC(=O)C(C)=O.
What is the InChIKey of 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate?
The InChIKey is RAPOIJAUTRRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O10/c1-6(13)11(18)22-9(16)4-3-8(15)21-10(17)5-7(14)12(19)20-2/h7,14H,3-5H2,1-2H3.
What are the key properties of 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate?
1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate has a molecular weight of 318.23 g/mol, XLogP of -1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate is sourced from PubChem (CID 174624038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).