2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

C14H20O4 — CID 12548506

IUPAC2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCCCOC(=O)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-3-4-7-18-13(16)14(12(15)17-2)9-10-5-6-11(14)8-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeySONMRIBGKNMDIW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds5

About 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (PubChem CID 12548506) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
PubChem CID12548506
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCCCOC(=O)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-3-4-7-18-13(16)14(12(15)17-2)9-10-5-6-11(14)8-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeySONMRIBGKNMDIW-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The IUPAC name of 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (CID 12548506) is 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The canonical SMILES for 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is CCCCOC(=O)C1(C(=O)OC)CC2C=CC1C2.
What is the InChIKey of 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The InChIKey is SONMRIBGKNMDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-7-18-13(16)14(12(15)17-2)9-10-5-6-11(14)8-10/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate 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 2-O'-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is sourced from PubChem (CID 12548506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).