prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate

C13H18O3 — CID 67135378

IUPACprop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESC=CCOC(=O)C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O3/c1-5-6-16-12(15)11-9(2)7-10(14)8-13(11,3)4/h5,7,11H,1,6,8H2,2-4H3
InChIKeyYBEPUIHGPJVEQK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.28
Rot. Bonds3

About prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate

prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 67135378) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID67135378
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameprop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESC=CCOC(=O)C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O3/c1-5-6-16-12(15)11-9(2)7-10(14)8-13(11,3)4/h5,7,11H,1,6,8H2,2-4H3
InChIKeyYBEPUIHGPJVEQK-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 67135378) is prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate is C=CCOC(=O)C1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YBEPUIHGPJVEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-6-16-12(15)11-9(2)7-10(14)8-13(11,3)4/h5,7,11H,1,6,8H2,2-4H3.
What are the key properties of prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate?
prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 67135378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).