methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate

C8H12O4 — CID 12787162

IUPACmethyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
SMILESCOC(=O)/C=C(\C)OCC1CO1
InChIInChI=1S/C8H12O4/c1-6(3-8(9)10-2)11-4-7-5-12-7/h3,7H,4-5H2,1-2H3/b6-3+
InChIKeyDYXUQJMDYIPPRE-ZZXKWVIFSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds4

About methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate

methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate (PubChem CID 12787162) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
PubChem CID12787162
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
SMILESCOC(=O)/C=C(\C)OCC1CO1
InChIInChI=1S/C8H12O4/c1-6(3-8(9)10-2)11-4-7-5-12-7/h3,7H,4-5H2,1-2H3/b6-3+
InChIKeyDYXUQJMDYIPPRE-ZZXKWVIFSA-N
XLogP0.48
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane
CID 122500456
(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid
CID 22806703
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
oxiran-2-ylmethyl (E)-pent-2-enoate
CID 19807411
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate
CID 174397183
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate?
The IUPAC name of methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate (CID 12787162) is methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate?
The canonical SMILES for methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate is COC(=O)/C=C(\C)OCC1CO1.
What is the InChIKey of methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate?
The InChIKey is DYXUQJMDYIPPRE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(3-8(9)10-2)11-4-7-5-12-7/h3,7H,4-5H2,1-2H3/b6-3+.
What are the key properties of methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate?
methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate is sourced from PubChem (CID 12787162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).