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

C13H16O4 — CID 12548508

IUPAC2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C13H16O4/c1-3-6-17-12(15)13(11(14)16-2)8-9-4-5-10(13)7-9/h3-5,9-10H,1,6-8H2,2H3
InChIKeyUGRRCSCZABYANY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.47
Rot. Bonds4

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

2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (PubChem CID 12548508) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
PubChem CID12548508
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C13H16O4/c1-3-6-17-12(15)13(11(14)16-2)8-9-4-5-10(13)7-9/h3-5,9-10H,1,6-8H2,2H3
InChIKeyUGRRCSCZABYANY-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The IUPAC name of 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (CID 12548508) is 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is C=CCOC(=O)C1(C(=O)OC)CC2C=CC1C2.
What is the InChIKey of 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The InChIKey is UGRRCSCZABYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-6-17-12(15)13(11(14)16-2)8-9-4-5-10(13)7-9/h3-5,9-10H,1,6-8H2,2H3.
What are the key properties of 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 2-O'-prop-2-enyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is sourced from PubChem (CID 12548508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).