2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate

C12H14O7 — CID 176657855

IUPAC2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)OC1C=CC2COC1O2
InChIInChI=1S/C12H14O7/c1-2-10(13)15-5-6-16-12(14)19-9-4-3-8-7-17-11(9)18-8/h2-4,8-9,11H,1,5-7H2
InChIKeyWCJKWDZKBZJBQS-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.55
Rot. Bonds5

About 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate

2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate (PubChem CID 176657855) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate
PubChem CID176657855
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)OC1C=CC2COC1O2
InChIInChI=1S/C12H14O7/c1-2-10(13)15-5-6-16-12(14)19-9-4-3-8-7-17-11(9)18-8/h2-4,8-9,11H,1,5-7H2
InChIKeyWCJKWDZKBZJBQS-UHFFFAOYSA-N
XLogP0.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate?
The IUPAC name of 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate (CID 176657855) is 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate.
What is the SMILES notation for 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate?
The canonical SMILES for 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)OC1C=CC2COC1O2.
What is the InChIKey of 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate?
The InChIKey is WCJKWDZKBZJBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-2-10(13)15-5-6-16-12(14)19-9-4-3-8-7-17-11(9)18-8/h2-4,8-9,11H,1,5-7H2.
What are the key properties of 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate?
2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate has a molecular weight of 270.24 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate is sourced from PubChem (CID 176657855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).