ethyl (E)-5-oxohex-3-enoate

C8H12O3 — CID 15568425

IUPACethyl (E)-5-oxohex-3-enoate
SMILESCCOC(=O)C/C=C/C(C)=O
InChIInChI=1S/C8H12O3/c1-3-11-8(10)6-4-5-7(2)9/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyZOTBFEAGEVLKNO-SNAWJCMRSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About ethyl (E)-5-oxohex-3-enoate

ethyl (E)-5-oxohex-3-enoate (PubChem CID 15568425) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (E)-5-oxohex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-5-oxohex-3-enoate
PubChem CID15568425
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (E)-5-oxohex-3-enoate
SMILESCCOC(=O)C/C=C/C(C)=O
InChIInChI=1S/C8H12O3/c1-3-11-8(10)6-4-5-7(2)9/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyZOTBFEAGEVLKNO-SNAWJCMRSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methylhexa-3,5-dienoate
CID 54020800
ethyl (Z)-4-hydroxybut-3-enoate
CID 173168664
ethyl hept-3-enoate
CID 533698
ethyl (Z)-5-oxopent-3-enoate
CID 89203017
ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate
CID 134861196
ethyl hexa-3,5-dienoate
CID 54153384
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
alumane;ethyl 3-oxopropanoate
CID 173333802
[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide
CID 132511403
(Z)-5-oxohex-3-enoic acid
CID 14088633
potassium;ethyl 3-oxopropanoate;hydride
CID 174389655

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-oxohex-3-enoate?
The IUPAC name of ethyl (E)-5-oxohex-3-enoate (CID 15568425) is ethyl (E)-5-oxohex-3-enoate.
What is the SMILES notation for ethyl (E)-5-oxohex-3-enoate?
The canonical SMILES for ethyl (E)-5-oxohex-3-enoate is CCOC(=O)C/C=C/C(C)=O.
What is the InChIKey of ethyl (E)-5-oxohex-3-enoate?
The InChIKey is ZOTBFEAGEVLKNO-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-11-8(10)6-4-5-7(2)9/h4-5H,3,6H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-5-oxohex-3-enoate?
ethyl (E)-5-oxohex-3-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-oxohex-3-enoate is sourced from PubChem (CID 15568425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).