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

C14H20O4 — CID 22172307

IUPACpropan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)CC1(C(=O)OC(C)C)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-9(2)18-13(16)14(8-12(15)17-3)7-10-4-5-11(14)6-10/h4-5,9-11H,6-8H2,1-3H3
InChIKeyJSSMFYJCSCIAAK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.08
Rot. Bonds4

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

propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22172307) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22172307
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namepropan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)CC1(C(=O)OC(C)C)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-9(2)18-13(16)14(8-12(15)17-3)7-10-4-5-11(14)6-10/h4-5,9-11H,6-8H2,1-3H3
InChIKeyJSSMFYJCSCIAAK-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22172307) is propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)CC1(C(=O)OC(C)C)CC2C=CC1C2.
What is the InChIKey of propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JSSMFYJCSCIAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)18-13(16)14(8-12(15)17-3)7-10-4-5-11(14)6-10/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
propan-2-yl 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 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22172307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).