(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid

C8H10O5 — CID 22806703

IUPAC(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC1CO1
InChIInChI=1S/C8H10O5/c1-5(2-7(9)10)8(11)13-4-6-3-12-6/h2,6H,3-4H2,1H3,(H,9,10)/b5-2+
InChIKeyQURBHBOBDSMVJX-GORDUTHDSA-N
MW186.16 g/mol
LogP-0.04
Rot. Bonds4

About (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid

(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid (PubChem CID 22806703) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid
PubChem CID22806703
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC1CO1
InChIInChI=1S/C8H10O5/c1-5(2-7(9)10)8(11)13-4-6-3-12-6/h2,6H,3-4H2,1H3,(H,9,10)/b5-2+
InChIKeyQURBHBOBDSMVJX-GORDUTHDSA-N
XLogP-0.04
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174397183
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oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate
CID 175102529
oxiran-2-ylmethyl (E)-2,4-dimethylpent-2-enoate
CID 166173884
2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid
CID 91152048
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
oxiran-2-ylmethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
CID 139607372
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137
methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
CID 12787162

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid (CID 22806703) is (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid is C/C(=C\C(=O)O)C(=O)OCC1CO1.
What is the InChIKey of (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid?
The InChIKey is QURBHBOBDSMVJX-GORDUTHDSA-N. The full InChI is InChI=1S/C8H10O5/c1-5(2-7(9)10)8(11)13-4-6-3-12-6/h2,6H,3-4H2,1H3,(H,9,10)/b5-2+.
What are the key properties of (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid?
(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid has a molecular weight of 186.16 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 22806703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).