2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid

C10H12O7 — CID 87348796

IUPAC2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid
SMILESCCC(C(=O)OCC1CO1)=C(C(=O)O)C(=O)O
InChIInChI=1S/C10H12O7/c1-2-6(7(8(11)12)9(13)14)10(15)17-4-5-3-16-5/h5H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyHIAPWBRDUWSVQS-UHFFFAOYSA-N
MW244.20 g/mol
LogP-0.20
Rot. Bonds6

About 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid

2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid (PubChem CID 87348796) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid
PubChem CID87348796
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid
SMILESCCC(C(=O)OCC1CO1)=C(C(=O)O)C(=O)O
InChIInChI=1S/C10H12O7/c1-2-6(7(8(11)12)9(13)14)10(15)17-4-5-3-16-5/h5H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyHIAPWBRDUWSVQS-UHFFFAOYSA-N
XLogP-0.20
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethyl 2-ethylpenta-2,3-dienoate
CID 175328543
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid
CID 22806703
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570
2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid
CID 54102741
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate
CID 175102529
[(2S)-oxiran-2-yl]methyl (2S)-oxirane-2-carboxylate
CID 129390267

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid?
The IUPAC name of 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid (CID 87348796) is 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid?
The canonical SMILES for 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid is CCC(C(=O)OCC1CO1)=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid?
The InChIKey is HIAPWBRDUWSVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c1-2-6(7(8(11)12)9(13)14)10(15)17-4-5-3-16-5/h5H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid?
2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid has a molecular weight of 244.20 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxiran-2-ylmethoxy)-1-oxobutan-2-ylidene]propanedioic acid is sourced from PubChem (CID 87348796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).