ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate

C13H20O3 — CID 14508124

IUPACethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C13H20O3/c1-4-16-12(15)13(9-10(2)3)8-6-5-7-11(13)14/h2,4-9H2,1,3H3
InChIKeyGSUZMVPASRUJSR-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds4

About ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 14508124) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate
PubChem CID14508124
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C13H20O3/c1-4-16-12(15)13(9-10(2)3)8-6-5-7-11(13)14/h2,4-9H2,1,3H3
InChIKeyGSUZMVPASRUJSR-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate (CID 14508124) is ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate is C=C(C)CC1(C(=O)OCC)CCCCC1=O.
What is the InChIKey of ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is GSUZMVPASRUJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-16-12(15)13(9-10(2)3)8-6-5-7-11(13)14/h2,4-9H2,1,3H3.
What are the key properties of ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 14508124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).