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

C13H20O3 — CID 156682389

IUPAC3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C1CC2C=CC1O2
InChIInChI=1S/C13H20O3/c1-4-13(5-2,16-9(3)14)11-8-10-6-7-12(11)15-10/h6-7,10-12H,4-5,8H2,1-3H3
InChIKeyKJDYNKXRSUNGPJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds4

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

3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate (PubChem CID 156682389) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
PubChem CID156682389
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C1CC2C=CC1O2
InChIInChI=1S/C13H20O3/c1-4-13(5-2,16-9(3)14)11-8-10-6-7-12(11)15-10/h6-7,10-12H,4-5,8H2,1-3H3
InChIKeyKJDYNKXRSUNGPJ-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
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-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
CID 156682394
[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 10855680
ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 69022087
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid
CID 156682374
butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12914725
2-(3-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
CID 156682400
5-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 22618962
dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617
3-carbonochloridoylpentan-3-yl acetate
CID 15557603
[(1R,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanamine
CID 124552637
2-cyclooctylbutan-2-yl acetate
CID 177097469

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate (CID 156682389) is 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate is CCC(CC)(OC(C)=O)C1CC2C=CC1O2.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
The InChIKey is KJDYNKXRSUNGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-13(5-2,16-9(3)14)11-8-10-6-7-12(11)15-10/h6-7,10-12H,4-5,8H2,1-3H3.
What are the key properties of 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate is sourced from PubChem (CID 156682389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).