2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate

C13H20O3 — CID 156682400

IUPAC2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
SMILESCCC1C2C=CC(O2)C1C(C)(C)OC(C)=O
InChIInChI=1S/C13H20O3/c1-5-9-10-6-7-11(15-10)12(9)13(3,4)16-8(2)14/h6-7,9-12H,5H2,1-4H3
InChIKeyWFBLDMYEMIHYSH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.31
Rot. Bonds3

About 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate

2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate (PubChem CID 156682400) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
PubChem CID156682400
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
SMILESCCC1C2C=CC(O2)C1C(C)(C)OC(C)=O
InChIInChI=1S/C13H20O3/c1-5-9-10-6-7-11(15-10)12(9)13(3,4)16-8(2)14/h6-7,9-12H,5H2,1-4H3
InChIKeyWFBLDMYEMIHYSH-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
CID 156682389
1-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-one
CID 68584610
2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
CID 122519108
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
3-methylnon-6-en-3-yl acetate
CID 131887994
tert-butyl-[[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy]-dimethylsilane
CID 11176597
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342
5-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59024486
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
tert-butyl acetate
CID 159704758
(1-cyclopropyl-2-methylpropan-2-yl) acetate
CID 174859828

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
The IUPAC name of 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate (CID 156682400) is 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
The canonical SMILES for 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate is CCC1C2C=CC(O2)C1C(C)(C)OC(C)=O.
What is the InChIKey of 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
The InChIKey is WFBLDMYEMIHYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-9-10-6-7-11(15-10)12(9)13(3,4)16-8(2)14/h6-7,9-12H,5H2,1-4H3.
What are the key properties of 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate is sourced from PubChem (CID 156682400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).