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

C15H22O4 — CID 22172270

IUPACbutyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1(CC(=O)OC)CC2C=CC1C2
InChIInChI=1S/C15H22O4/c1-3-4-7-19-14(17)15(10-13(16)18-2)9-11-5-6-12(15)8-11/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyHENCUMVCHHZFLT-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds6

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

butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22172270) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22172270
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namebutyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1(CC(=O)OC)CC2C=CC1C2
InChIInChI=1S/C15H22O4/c1-3-4-7-19-14(17)15(10-13(16)18-2)9-11-5-6-12(15)8-11/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyHENCUMVCHHZFLT-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22172270) is butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(=O)C1(CC(=O)OC)CC2C=CC1C2.
What is the InChIKey of butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HENCUMVCHHZFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-4-7-19-14(17)15(10-13(16)18-2)9-11-5-6-12(15)8-11/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22172270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).