ethyl 4-formylpent-4-enoate

C8H12O3 — CID 13223493

IUPACethyl 4-formylpent-4-enoate
SMILESC=C(C=O)CCC(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-11-8(10)5-4-7(2)6-9/h6H,2-5H2,1H3
InChIKeyDNCDDDSDGDYOAG-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds5

About ethyl 4-formylpent-4-enoate

ethyl 4-formylpent-4-enoate (PubChem CID 13223493) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 4-formylpent-4-enoate.

Molecular Properties

Compound Nameethyl 4-formylpent-4-enoate
PubChem CID13223493
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 4-formylpent-4-enoate
SMILESC=C(C=O)CCC(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-11-8(10)5-4-7(2)6-9/h6H,2-5H2,1H3
InChIKeyDNCDDDSDGDYOAG-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-formyl butanedioate
CID 91193992
ethyl (5Z)-7-fluoro-4-methylideneocta-5,7-dienoate
CID 166152910
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl (E)-4-ethylhex-4-enoate
CID 25229380
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
ethyl butanoate;formic acid
CID 160963123
4-O-ethyl 1-O-methyl butanedioate
CID 522068
diethyl 6-methylideneundecanedioate
CID 57123077
ethyl 4-oxobutanoate;2-methylprop-2-enoic acid
CID 175264095
ethyl (E)-4-methyl-6-oxohex-4-enoate
CID 125476644
ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formylpent-4-enoate?
The IUPAC name of ethyl 4-formylpent-4-enoate (CID 13223493) is ethyl 4-formylpent-4-enoate.
What is the SMILES notation for ethyl 4-formylpent-4-enoate?
The canonical SMILES for ethyl 4-formylpent-4-enoate is C=C(C=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-formylpent-4-enoate?
The InChIKey is DNCDDDSDGDYOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-11-8(10)5-4-7(2)6-9/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-formylpent-4-enoate?
ethyl 4-formylpent-4-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formylpent-4-enoate is sourced from PubChem (CID 13223493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).