ethyl (E)-4-methyl-6-oxohex-4-enoate

C9H14O3 — CID 125476644

IUPACethyl (E)-4-methyl-6-oxohex-4-enoate
SMILESCCOC(=O)CC/C(C)=C/C=O
InChIInChI=1S/C9H14O3/c1-3-12-9(11)5-4-8(2)6-7-10/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyMFJSAZCAXIBAHN-SOFGYWHQSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About ethyl (E)-4-methyl-6-oxohex-4-enoate

ethyl (E)-4-methyl-6-oxohex-4-enoate (PubChem CID 125476644) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (E)-4-methyl-6-oxohex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methyl-6-oxohex-4-enoate
PubChem CID125476644
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (E)-4-methyl-6-oxohex-4-enoate
SMILESCCOC(=O)CC/C(C)=C/C=O
InChIInChI=1S/C9H14O3/c1-3-12-9(11)5-4-8(2)6-7-10/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyMFJSAZCAXIBAHN-SOFGYWHQSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-4-methylpent-4-enoate
CID 174433191
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
acetic acid;ethyl 4-oxopentanoate
CID 173361245
ethyl butanoate;formic acid
CID 160963123
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl 4-formylpent-4-enoate
CID 13223493
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl hexanedioate
CID 160747628
alumane;ethyl 3-oxopropanoate
CID 173333802

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methyl-6-oxohex-4-enoate?
The IUPAC name of ethyl (E)-4-methyl-6-oxohex-4-enoate (CID 125476644) is ethyl (E)-4-methyl-6-oxohex-4-enoate.
What is the SMILES notation for ethyl (E)-4-methyl-6-oxohex-4-enoate?
The canonical SMILES for ethyl (E)-4-methyl-6-oxohex-4-enoate is CCOC(=O)CC/C(C)=C/C=O.
What is the InChIKey of ethyl (E)-4-methyl-6-oxohex-4-enoate?
The InChIKey is MFJSAZCAXIBAHN-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-9(11)5-4-8(2)6-7-10/h6-7H,3-5H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-4-methyl-6-oxohex-4-enoate?
ethyl (E)-4-methyl-6-oxohex-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methyl-6-oxohex-4-enoate is sourced from PubChem (CID 125476644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).