propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H20O4 — CID 22172274

IUPACpropyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)C1(CC(=O)OC)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-3-6-18-13(16)14(9-12(15)17-2)8-10-4-5-11(14)7-10/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyXMLHHLHBEBTDNC-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds5

About propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22172274) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22172274
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namepropyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)C1(CC(=O)OC)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-3-6-18-13(16)14(9-12(15)17-2)8-10-4-5-11(14)7-10/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyXMLHHLHBEBTDNC-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

Methyl nadic anhydride
CID 32802
Ethyl 5-norbornene-2-carboxylate
CID 24986
Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
2-Methyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 98465
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
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
cis-5-Norbornene-endo-2,3-dicarboxylic acid monomethyl ester
CID 11435525

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22172274) is propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCOC(=O)C1(CC(=O)OC)CC2C=CC1C2.
What is the InChIKey of propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XMLHHLHBEBTDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-6-18-13(16)14(9-12(15)17-2)8-10-4-5-11(14)7-10/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).