tert-butyl 2-acetylcyclohexene-1-carboxylate

C13H20O3 — CID 58880384

IUPACtert-butyl 2-acetylcyclohexene-1-carboxylate
SMILESCC(=O)C1=C(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C13H20O3/c1-9(14)10-7-5-6-8-11(10)12(15)16-13(2,3)4/h5-8H2,1-4H3
InChIKeyARJFMESYCJTJLV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 2-acetylcyclohexene-1-carboxylate

tert-butyl 2-acetylcyclohexene-1-carboxylate (PubChem CID 58880384) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-acetylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetylcyclohexene-1-carboxylate
PubChem CID58880384
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 2-acetylcyclohexene-1-carboxylate
SMILESCC(=O)C1=C(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C13H20O3/c1-9(14)10-7-5-6-8-11(10)12(15)16-13(2,3)4/h5-8H2,1-4H3
InChIKeyARJFMESYCJTJLV-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetylcyclohexene-1-carboxylate?
The IUPAC name of tert-butyl 2-acetylcyclohexene-1-carboxylate (CID 58880384) is tert-butyl 2-acetylcyclohexene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetylcyclohexene-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetylcyclohexene-1-carboxylate is CC(=O)C1=C(C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 2-acetylcyclohexene-1-carboxylate?
The InChIKey is ARJFMESYCJTJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(14)10-7-5-6-8-11(10)12(15)16-13(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 2-acetylcyclohexene-1-carboxylate?
tert-butyl 2-acetylcyclohexene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetylcyclohexene-1-carboxylate is sourced from PubChem (CID 58880384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).