ethyl (E)-3-acetylpent-3-enoate

C9H14O3 — CID 15140667

IUPACethyl (E)-3-acetylpent-3-enoate
SMILESC/C=C(\CC(=O)OCC)C(C)=O
InChIInChI=1S/C9H14O3/c1-4-8(7(3)10)6-9(11)12-5-2/h4H,5-6H2,1-3H3/b8-4+
InChIKeyCYRSUPVSAAVLTO-XBXARRHUSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About ethyl (E)-3-acetylpent-3-enoate

ethyl (E)-3-acetylpent-3-enoate (PubChem CID 15140667) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (E)-3-acetylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-3-acetylpent-3-enoate
PubChem CID15140667
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (E)-3-acetylpent-3-enoate
SMILESC/C=C(\CC(=O)OCC)C(C)=O
InChIInChI=1S/C9H14O3/c1-4-8(7(3)10)6-9(11)12-5-2/h4H,5-6H2,1-3H3/b8-4+
InChIKeyCYRSUPVSAAVLTO-XBXARRHUSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-3-Hexenyl levulinate
CID 20836241
Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 11332690
Ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate
CID 13182764
2-(5-Oxocyclopent-1-en-1-yl)ethyl acetate
CID 13075020
Methyl 3-ethyl-2-oxo-3-pentenoate
CID 85610252
Ethyl 2-(5-oxo-1-cyclopentenyl)acetate
CID 11355698
methyl (E)-4-oxohept-5-enoate
CID 13709047
Ethyl 3-ethyl-2-oxo-3-pentenoate
CID 86179398
5-Heptenoic acid, 6-methyl-2,4-dioxo-, ethyl ester
CID 523034
2-(3,6-Dioxocyclohexa-1,4-dien-1-yl)ethyl acetate
CID 12321961
Butyl 3-methylidene-4-oxopentanoate
CID 57801976
(4R)-4-[(Z)-4-oxopent-2-en-2-yl]oxolan-2-one
CID 59074980

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-acetylpent-3-enoate?
The IUPAC name of ethyl (E)-3-acetylpent-3-enoate (CID 15140667) is ethyl (E)-3-acetylpent-3-enoate.
What is the SMILES notation for ethyl (E)-3-acetylpent-3-enoate?
The canonical SMILES for ethyl (E)-3-acetylpent-3-enoate is C/C=C(\CC(=O)OCC)C(C)=O.
What is the InChIKey of ethyl (E)-3-acetylpent-3-enoate?
The InChIKey is CYRSUPVSAAVLTO-XBXARRHUSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(7(3)10)6-9(11)12-5-2/h4H,5-6H2,1-3H3/b8-4+.
What are the key properties of ethyl (E)-3-acetylpent-3-enoate?
ethyl (E)-3-acetylpent-3-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-acetylpent-3-enoate is sourced from PubChem (CID 15140667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).