ethyl 4-oxohept-2-enoate

C9H14O3 — CID 71425644

IUPACethyl 4-oxohept-2-enoate
SMILESCCCC(=O)C=CC(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-8(10)6-7-9(11)12-4-2/h6-7H,3-5H2,1-2H3
InChIKeyILAQIEBDDCLEJA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About ethyl 4-oxohept-2-enoate

ethyl 4-oxohept-2-enoate (PubChem CID 71425644) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 4-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl 4-oxohept-2-enoate
PubChem CID71425644
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 4-oxohept-2-enoate
SMILESCCCC(=O)C=CC(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-8(10)6-7-9(11)12-4-2/h6-7H,3-5H2,1-2H3
InChIKeyILAQIEBDDCLEJA-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
CID 87309385
CID 87309385
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
2-bromopropane;diethyl but-2-enedioate
CID 158645585
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxohept-2-enoate?
The IUPAC name of ethyl 4-oxohept-2-enoate (CID 71425644) is ethyl 4-oxohept-2-enoate.
What is the SMILES notation for ethyl 4-oxohept-2-enoate?
The canonical SMILES for ethyl 4-oxohept-2-enoate is CCCC(=O)C=CC(=O)OCC.
What is the InChIKey of ethyl 4-oxohept-2-enoate?
The InChIKey is ILAQIEBDDCLEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-8(10)6-7-9(11)12-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 4-oxohept-2-enoate?
ethyl 4-oxohept-2-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 4-oxohept-2-enoate is sourced from PubChem (CID 71425644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).