ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate

C12H18O3 — CID 171099104

IUPACethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
SMILESC=C.C=C/C(=C\C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H14O3.C2H4/c1-4-8(5-2)9(11)7-10(12)13-6-3;1-2/h4-5H,1,6-7H2,2-3H3;1-2H2/b8-5+;
InChIKeyUKKYGWPYWXCISX-HAAWTFQLSA-N
MW210.27 g/mol
LogP2.44
Rot. Bonds5

About ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate

ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate (PubChem CID 171099104) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate.

Molecular Properties

Compound Nameethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
PubChem CID171099104
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
SMILESC=C.C=C/C(=C\C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H14O3.C2H4/c1-4-8(5-2)9(11)7-10(12)13-6-3;1-2/h4-5H,1,6-7H2,2-3H3;1-2H2/b8-5+;
InChIKeyUKKYGWPYWXCISX-HAAWTFQLSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
ethyl 2-ethenylbut-2-enoate
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ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate
CID 143440992
ethyl (Z)-3-(methylideneamino)pent-3-enoate
CID 143366239
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate
CID 143441124
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate
CID 143090084

Frequently Asked Questions

What is the IUPAC name of ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate?
The IUPAC name of ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate (CID 171099104) is ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate.
What is the SMILES notation for ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate?
The canonical SMILES for ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate is C=C.C=C/C(=C\C)C(=O)CC(=O)OCC.
What is the InChIKey of ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate?
The InChIKey is UKKYGWPYWXCISX-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H14O3.C2H4/c1-4-8(5-2)9(11)7-10(12)13-6-3;1-2/h4-5H,1,6-7H2,2-3H3;1-2H2/b8-5+;.
What are the key properties of ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate?
ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate is sourced from PubChem (CID 171099104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).