methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate

C8H10O4 — CID 11182875

IUPACmethyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]1(C)O[C@H]1C=O
InChIInChI=1S/C8H10O4/c1-8(6(5-9)12-8)4-3-7(10)11-2/h3-6H,1-2H3/b4-3+/t6-,8-/m0/s1
InChIKeyZMJIESXSVAFQGH-XBXJFVOISA-N
MW170.16 g/mol
LogP0.07
Rot. Bonds3

About methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate (PubChem CID 11182875) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate
PubChem CID11182875
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]1(C)O[C@H]1C=O
InChIInChI=1S/C8H10O4/c1-8(6(5-9)12-8)4-3-7(10)11-2/h3-6H,1-2H3/b4-3+/t6-,8-/m0/s1
InChIKeyZMJIESXSVAFQGH-XBXJFVOISA-N
XLogP0.07
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

Ethyl 4,5-epoxy-5-formyl-2-pentenoate
CID 129803518
ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 140698044
ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate
CID 153497719
ethyl (Z)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154013536
ethyl (4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154324984
Methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 174299565
methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
CID 10631263
methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
CID 10910482
methyl (2R,3S)-2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
CID 21626748
3-(3-Acetyl-3-methyloxiran-2-yl)prop-2-enal
CID 71435804
ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 101123059
methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate
CID 101251655

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate (CID 11182875) is methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate is COC(=O)/C=C/[C@]1(C)O[C@H]1C=O.
What is the InChIKey of methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate?
The InChIKey is ZMJIESXSVAFQGH-XBXJFVOISA-N. The full InChI is InChI=1S/C8H10O4/c1-8(6(5-9)12-8)4-3-7(10)11-2/h3-6H,1-2H3/b4-3+/t6-,8-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate has a molecular weight of 170.16 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 11182875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).