cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate

C22H32O4 — CID 159795749

IUPACcyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate
SMILESC1=CCCC=C1.C=CC(=O)OCC.CCOC(=O)C1CC2C=CC1CC2
InChIInChI=1S/C11H16O2.C6H8.C5H8O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8;1-2-4-6-5-3-1;1-3-5(6)7-4-2/h3,5,8-10H,2,4,6-7H2,1H3;1-4H,5-6H2;3H,1,4H2,2H3
InChIKeyNJDQDUMOGSETAU-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.78
Rot. Bonds4

About cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate

cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate (PubChem CID 159795749) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate.

Molecular Properties

Compound Namecyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate
PubChem CID159795749
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namecyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate
SMILESC1=CCCC=C1.C=CC(=O)OCC.CCOC(=O)C1CC2C=CC1CC2
InChIInChI=1S/C11H16O2.C6H8.C5H8O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8;1-2-4-6-5-3-1;1-3-5(6)7-4-2/h3,5,8-10H,2,4,6-7H2,1H3;1-4H,5-6H2;3H,1,4H2,2H3
InChIKeyNJDQDUMOGSETAU-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate?
The IUPAC name of cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate (CID 159795749) is cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate.
What is the SMILES notation for cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate?
The canonical SMILES for cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate is C1=CCCC=C1.C=CC(=O)OCC.CCOC(=O)C1CC2C=CC1CC2.
What is the InChIKey of cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate?
The InChIKey is NJDQDUMOGSETAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C6H8.C5H8O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8;1-2-4-6-5-3-1;1-3-5(6)7-4-2/h3,5,8-10H,2,4,6-7H2,1H3;1-4H,5-6H2;3H,1,4H2,2H3.
What are the key properties of cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate?
cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate has a molecular weight of 360.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate is sourced from PubChem (CID 159795749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).