ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate

C12H18O4 — CID 10609284

IUPACethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1(C)OC1C(C)=O
InChIInChI=1S/C12H18O4/c1-4-15-10(14)7-5-6-8-12(3)11(16-12)9(2)13/h5,7,11H,4,6,8H2,1-3H3/b7-5+
InChIKeyVDWXVMTXDASGEO-FNORWQNLSA-N
MW226.27 g/mol
LogP1.63
Rot. Bonds6

About ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate

ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate (PubChem CID 10609284) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate
PubChem CID10609284
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1(C)OC1C(C)=O
InChIInChI=1S/C12H18O4/c1-4-15-10(14)7-5-6-8-12(3)11(16-12)9(2)13/h5,7,11H,4,6,8H2,1-3H3/b7-5+
InChIKeyVDWXVMTXDASGEO-FNORWQNLSA-N
XLogP1.63
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.63
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'}

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Related Compounds

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CID 20238231
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CID 10038865
ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate
CID 10491279
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
ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate
CID 15359271
[(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate
CID 23263879
methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate
CID 101251655
methyl (E)-6-[(2R,3S)-3-acetyloxiran-2-yl]hex-2-enoate
CID 101543378
methyl (E,4R,5R,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
CID 101642074
methyl (E,4S,5R,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
CID 101642075
ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate
CID 102261849

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate (CID 10609284) is ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate is CCOC(=O)/C=C/CCC1(C)OC1C(C)=O.
What is the InChIKey of ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate?
The InChIKey is VDWXVMTXDASGEO-FNORWQNLSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-10(14)7-5-6-8-12(3)11(16-12)9(2)13/h5,7,11H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate?
ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate is sourced from PubChem (CID 10609284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).