ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate

C12H14O3 — CID 134969254

IUPACethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate
SMILESC#CC1(C(=O)OCC)CCCC(=C)C1=O
InChIInChI=1S/C12H14O3/c1-4-12(11(14)15-5-2)8-6-7-9(3)10(12)13/h1H,3,5-8H2,2H3
InChIKeyBOZCDPZIGVLFTB-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.48
Rot. Bonds2

About ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate

ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate (PubChem CID 134969254) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate
PubChem CID134969254
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate
SMILESC#CC1(C(=O)OCC)CCCC(=C)C1=O
InChIInChI=1S/C12H14O3/c1-4-12(11(14)15-5-2)8-6-7-9(3)10(12)13/h1H,3,5-8H2,2H3
InChIKeyBOZCDPZIGVLFTB-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate (CID 134969254) is ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate is C#CC1(C(=O)OCC)CCCC(=C)C1=O.
What is the InChIKey of ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate?
The InChIKey is BOZCDPZIGVLFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-12(11(14)15-5-2)8-6-7-9(3)10(12)13/h1H,3,5-8H2,2H3.
What are the key properties of ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate?
ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethynyl-3-methylidene-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134969254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).