(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate

C12H18O3 — CID 88988887

IUPAC(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCC(=O)CC1
InChIInChI=1S/C12H18O3/c1-4-12(15-11(14)9(2)3)7-5-10(13)6-8-12/h2,4-8H2,1,3H3
InChIKeyJCCLERSDVULHNV-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds3

About (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate

(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate (PubChem CID 88988887) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate
PubChem CID88988887
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCC(=O)CC1
InChIInChI=1S/C12H18O3/c1-4-12(15-11(14)9(2)3)7-5-10(13)6-8-12/h2,4-8H2,1,3H3
InChIKeyJCCLERSDVULHNV-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
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

(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
(1-ethylcyclopentyl) 2-methylprop-2-enoate;2-prop-1-en-2-ylphenol
CID 22119740
(1-cycloheptyl-4-oxocycloheptyl) 2-methylprop-2-enoate
CID 139903733
cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086
(2-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl) 2-methylprop-2-enoate
CID 150411058
(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate
CID 138600745
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(1-methylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclohexyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate;(1-propylcyclohexyl) 2-methylprop-2-enoate;(1-propylcyclopentyl) 2-methylprop-2-enoate
CID 161185628
(1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate
CID 89475114
butyl 2-methylprop-2-enoate;cyclohexanone
CID 67714172
(4-ethyl-1-bicyclo[2.2.1]heptanyl)methyl 2-methylprop-2-enoate
CID 142040492

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate (CID 88988887) is (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCC(=O)CC1.
What is the InChIKey of (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate?
The InChIKey is JCCLERSDVULHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-12(15-11(14)9(2)3)7-5-10(13)6-8-12/h2,4-8H2,1,3H3.
What are the key properties of (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate?
(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 88988887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).