ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate

C16H24O4 — CID 12558936

IUPACethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/C1OC1(C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C16H24O4/c1-6-19-15(18)13(12(4)17)10-14-16(5,20-14)9-7-8-11(2)3/h8,10,14H,6-7,9H2,1-5H3/b13-10+
InChIKeyLVHXGEZUBBPILW-JLHYYAGUSA-N
MW280.36 g/mol
LogP2.97
Rot. Bonds7

About ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate

ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate (PubChem CID 12558936) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate
PubChem CID12558936
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/C1OC1(C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C16H24O4/c1-6-19-15(18)13(12(4)17)10-14-16(5,20-14)9-7-8-11(2)3/h8,10,14H,6-7,9H2,1-5H3/b13-10+
InChIKeyLVHXGEZUBBPILW-JLHYYAGUSA-N
XLogP2.97
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate (CID 12558936) is ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/C1OC1(C)CCC=C(C)C)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate?
The InChIKey is LVHXGEZUBBPILW-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-19-15(18)13(12(4)17)10-14-16(5,20-14)9-7-8-11(2)3/h8,10,14H,6-7,9H2,1-5H3/b13-10+.
What are the key properties of ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate?
ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate has a molecular weight of 280.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 12558936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).