ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate

C12H18O3 — CID 134924618

IUPACethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate
SMILESC/C=C1/C(=O)CCCCC1C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-9-10(12(14)15-4-2)7-5-6-8-11(9)13/h3,10H,4-8H2,1-2H3/b9-3+
InChIKeyDFOSSUQPLVGXPZ-YCRREMRBSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds2

About ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate

ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate (PubChem CID 134924618) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate
PubChem CID134924618
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate
SMILESC/C=C1/C(=O)CCCCC1C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-9-10(12(14)15-4-2)7-5-6-8-11(9)13/h3,10H,4-8H2,1-2H3/b9-3+
InChIKeyDFOSSUQPLVGXPZ-YCRREMRBSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
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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CID 44398330
(3aR,5S,8aR,9aR)-5-methyl-1,8-dimethylidene-3a,4,5,8a,9,9a-hexahydroazuleno[6,5-b]furan-2,7-dione
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(9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 24039361
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate (CID 134924618) is ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate is C/C=C1/C(=O)CCCCC1C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate?
The InChIKey is DFOSSUQPLVGXPZ-YCRREMRBSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-9-10(12(14)15-4-2)7-5-6-8-11(9)13/h3,10H,4-8H2,1-2H3/b9-3+.
What are the key properties of ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate?
ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 134924618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).