prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate

C12H16O3 — CID 134145426

IUPACprop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESC=CCOC(=O)C1=CC(C)(C)CCC1=O
InChIInChI=1S/C12H16O3/c1-4-7-15-11(14)9-8-12(2,3)6-5-10(9)13/h4,8H,1,5-7H2,2-3H3
InChIKeyZGSDIXMCGCTOSR-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds3

About prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate

prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 134145426) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID134145426
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameprop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESC=CCOC(=O)C1=CC(C)(C)CCC1=O
InChIInChI=1S/C12H16O3/c1-4-7-15-11(14)9-8-12(2,3)6-5-10(9)13/h4,8H,1,5-7H2,2-3H3
InChIKeyZGSDIXMCGCTOSR-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 134145426) is prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate is C=CCOC(=O)C1=CC(C)(C)CCC1=O.
What is the InChIKey of prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is ZGSDIXMCGCTOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-7-15-11(14)9-8-12(2,3)6-5-10(9)13/h4,8H,1,5-7H2,2-3H3.
What are the key properties of prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134145426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).