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

C9H12O4 — CID 101251655

IUPACmethyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)O[C@@H]1C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)8-9(2,13-8)5-4-7(11)12-3/h4-5,8H,1-3H3/b5-4+/t8-,9-/m1/s1
InChIKeyBJMOTCXDETWBGG-HOMPQPGZSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds3

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

methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate (PubChem CID 101251655) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate
PubChem CID101251655
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)O[C@@H]1C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)8-9(2,13-8)5-4-7(11)12-3/h4-5,8H,1-3H3/b5-4+/t8-,9-/m1/s1
InChIKeyBJMOTCXDETWBGG-HOMPQPGZSA-N
XLogP0.46
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
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'}

Analyze methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate with MolForge

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Related Compounds

[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
Tert-butyl 2-(3,6-dioxopyran-2-yl)acetate
CID 54579183
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618
(4-Oxocyclopent-2-en-1-yl) 2-oxopropanoate
CID 130032118
[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 23255408
(1-Acetyloxy-5-methoxy-4-oxocyclopent-2-en-1-yl)methyl acetate
CID 67724923
ethenyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 140133613
ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate
CID 10609284
methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
CID 10631263
ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate
CID 10705214
methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
CID 10910482
methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate
CID 11182875

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate (CID 101251655) is methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@]1(C)O[C@@H]1C(C)=O.
What is the InChIKey of methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate?
The InChIKey is BJMOTCXDETWBGG-HOMPQPGZSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)8-9(2,13-8)5-4-7(11)12-3/h4-5,8H,1-3H3/b5-4+/t8-,9-/m1/s1.
What are the key properties of methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate?
methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 101251655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).