ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate

C12H18O3 — CID 135012764

IUPACethyl (E)-2-but-3-enyl-6-oxohex-2-enoate
SMILESC=CCC/C(=C\CCC=O)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-5-8-11(9-6-7-10-13)12(14)15-4-2/h3,9-10H,1,4-8H2,2H3/b11-9+
InChIKeyFYNLBNAFPHHKCJ-PKNBQFBNSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds8

About ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate

ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate (PubChem CID 135012764) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-but-3-enyl-6-oxohex-2-enoate
PubChem CID135012764
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (E)-2-but-3-enyl-6-oxohex-2-enoate
SMILESC=CCC/C(=C\CCC=O)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-5-8-11(9-6-7-10-13)12(14)15-4-2/h3,9-10H,1,4-8H2,2H3/b11-9+
InChIKeyFYNLBNAFPHHKCJ-PKNBQFBNSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Geranyl tiglate
CID 5367785
Geranyl valerate
CID 5365850
2-Hexenyl pentanoate, (2E)-
CID 5352974
Neryl valerate
CID 6436375
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Geranyl Angelate
CID 38988903
2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 131881186
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,Z)-
CID 20836217
[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Manshurolide
CID 14527198
Methyl 2-propylpent-2-enoate
CID 10241045

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate?
The IUPAC name of ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate (CID 135012764) is ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate.
What is the SMILES notation for ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate?
The canonical SMILES for ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate is C=CCC/C(=C\CCC=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate?
The InChIKey is FYNLBNAFPHHKCJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-8-11(9-6-7-10-13)12(14)15-4-2/h3,9-10H,1,4-8H2,2H3/b11-9+.
What are the key properties of ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate?
ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate is sourced from PubChem (CID 135012764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).