[3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate

C13H18O3 — CID 575353

IUPAC[3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCC(=O)OC1C2C=CC(C2)C1C(=O)C(C)C
InChIInChI=1S/C13H18O3/c1-7(2)12(15)11-9-4-5-10(6-9)13(11)16-8(3)14/h4-5,7,9-11,13H,6H2,1-3H3
InChIKeyQUSDEQGKHGXEJA-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds3

About [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate

[3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate (PubChem CID 575353) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate.

Molecular Properties

Compound Name[3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
PubChem CID575353
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCC(=O)OC1C2C=CC(C2)C1C(=O)C(C)C
InChIInChI=1S/C13H18O3/c1-7(2)12(15)11-9-4-5-10(6-9)13(11)16-8(3)14/h4-5,7,9-11,13H,6H2,1-3H3
InChIKeyQUSDEQGKHGXEJA-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
ectocarpin A
CID 168007572
(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101413654
methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate
CID 162880847
(3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
CID 23258174
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Endo-5-norbornene-2-carboxylate
CID 57683447
4-Acetyl-6-oxatricyclo(6.2.1.0(2,7))undec-9-ene-3,5-dione
CID 222174
Bicyclo[2.2.1]hept-5-ene-2-acetic acid, ethyl ester, endo-
CID 548790

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The IUPAC name of [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate (CID 575353) is [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate.
What is the SMILES notation for [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The canonical SMILES for [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate is CC(=O)OC1C2C=CC(C2)C1C(=O)C(C)C.
What is the InChIKey of [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The InChIKey is QUSDEQGKHGXEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7(2)12(15)11-9-4-5-10(6-9)13(11)16-8(3)14/h4-5,7,9-11,13H,6H2,1-3H3.
What are the key properties of [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
[3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate has a molecular weight of 222.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropanoyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate is sourced from PubChem (CID 575353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).