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

C10H14O3 — CID 11819682

IUPACethyl 2-methylidene-3-oxocyclohexane-1-carboxylate
SMILESC=C1C(=O)CCCC1C(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h8H,2-6H2,1H3
InChIKeyGNXKWIACMCNAAX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

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

ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate (PubChem CID 11819682) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-oxocyclohexane-1-carboxylate
PubChem CID11819682
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-methylidene-3-oxocyclohexane-1-carboxylate
SMILESC=C1C(=O)CCCC1C(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h8H,2-6H2,1H3
InChIKeyGNXKWIACMCNAAX-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
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

Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
Methyl 7-fluoro-2-(3-oxobut-1-en-2-yl)heptanoate
CID 89856492
7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
CID 11011057
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
CID 134981590
Methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate
CID 135045821
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
Cyclohexanecarboxylic acid, 3-methylene-2-oxo-, methyl ester
CID 556604
Ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate
CID 10081849
3-(2-Methylprop-2-enyl)-oxacycloundecane-2,5-dione
CID 85754914
2-Methylidene-3-oxocyclohexane-1-carboxylic acid
CID 13389370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate (CID 11819682) is ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate is C=C1C(=O)CCCC1C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate?
The InChIKey is GNXKWIACMCNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h8H,2-6H2,1H3.
What are the key properties of ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate?
ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11819682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).