propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate

C12H16O3 — CID 172712556

IUPACpropan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCC(C)OC(=O)CC1CC2C=CC1C2=O
InChIInChI=1S/C12H16O3/c1-7(2)15-11(13)6-9-5-8-3-4-10(9)12(8)14/h3-4,7-10H,5-6H2,1-2H3
InChIKeyFLBABLQWQXPSEY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds3

About propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate

propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 172712556) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID172712556
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepropan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCC(C)OC(=O)CC1CC2C=CC1C2=O
InChIInChI=1S/C12H16O3/c1-7(2)15-11(13)6-9-5-8-3-4-10(9)12(8)14/h3-4,7-10H,5-6H2,1-2H3
InChIKeyFLBABLQWQXPSEY-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
Ethyl 5-norbornene-2-carboxylate
CID 24986
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 172712556) is propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate is CC(C)OC(=O)CC1CC2C=CC1C2=O.
What is the InChIKey of propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is FLBABLQWQXPSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)15-11(13)6-9-5-8-3-4-10(9)12(8)14/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 208.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 172712556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).