prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate

C12H18O3 — CID 44543550

IUPACprop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(CC)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-3-9-15-11(14)12(4-2)8-6-5-7-10(12)13/h3H,1,4-9H2,2H3
InChIKeyOECRBTMZCCPGSQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate

prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate (PubChem CID 44543550) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate
PubChem CID44543550
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameprop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(CC)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-3-9-15-11(14)12(4-2)8-6-5-7-10(12)13/h3H,1,4-9H2,2H3
InChIKeyOECRBTMZCCPGSQ-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': '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 prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate (CID 44543550) is prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate is C=CCOC(=O)C1(CC)CCCCC1=O.
What is the InChIKey of prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is OECRBTMZCCPGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-9-15-11(14)12(4-2)8-6-5-7-10(12)13/h3H,1,4-9H2,2H3.
What are the key properties of prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate?
prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-ethyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 44543550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).