ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate

C12H14O3 — CID 15093088

IUPACethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate
SMILESC/C=C1\C=C(C(=O)OCC)CC=CC1=O
InChIInChI=1S/C12H14O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h3,5,7-8H,4,6H2,1-2H3/b9-3+
InChIKeyBCGOTQANBUADKY-YCRREMRBSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds2

About ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate

ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate (PubChem CID 15093088) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate
PubChem CID15093088
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate
SMILESC/C=C1\C=C(C(=O)OCC)CC=CC1=O
InChIInChI=1S/C12H14O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h3,5,7-8H,4,6H2,1-2H3/b9-3+
InChIKeyBCGOTQANBUADKY-YCRREMRBSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.95
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 cyclopenta-1,3-diene-1-carboxylate
CID 175029931
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl 6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 67531102
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
CID 100962875
ethyl 5-oxo-2H-thiepine-4-carboxylate
CID 172801638
dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate
CID 66809425
ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
CID 11747222
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
ethyl 1H-indene-2-carboxylate
CID 15378309

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate (CID 15093088) is ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate is C/C=C1\C=C(C(=O)OCC)CC=CC1=O.
What is the InChIKey of ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate?
The InChIKey is BCGOTQANBUADKY-YCRREMRBSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h3,5,7-8H,4,6H2,1-2H3/b9-3+.
What are the key properties of ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate?
ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-ethylidene-4-oxocyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 15093088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).