ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate

C21H22O4 — CID 101139515

IUPACethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC2=CC=CC=C(C=C1/C=C/C(=O)OCC)C2
InChIInChI=1S/C21H22O4/c1-3-24-20(22)11-9-18-14-16-7-5-6-8-17(13-16)15-19(18)10-12-21(23)25-4-2/h5-12,14-15H,3-4,13H2,1-2H3/b11-9+,12-10+
InChIKeyXJTGJKVAWDAFFO-WGDLNXRISA-N
MW338.40 g/mol
LogP3.90
Rot. Bonds6

About ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate

ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate (PubChem CID 101139515) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate
PubChem CID101139515
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Nameethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC2=CC=CC=C(C=C1/C=C/C(=O)OCC)C2
InChIInChI=1S/C21H22O4/c1-3-24-20(22)11-9-18-14-16-7-5-6-8-17(13-16)15-19(18)10-12-21(23)25-4-2/h5-12,14-15H,3-4,13H2,1-2H3/b11-9+,12-10+
InChIKeyXJTGJKVAWDAFFO-WGDLNXRISA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate with MolForge

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Related Compounds

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ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate (CID 101139515) is ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate is CCOC(=O)/C=C/C1=CC2=CC=CC=C(C=C1/C=C/C(=O)OCC)C2.
What is the InChIKey of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate?
The InChIKey is XJTGJKVAWDAFFO-WGDLNXRISA-N. The full InChI is InChI=1S/C21H22O4/c1-3-24-20(22)11-9-18-14-16-7-5-6-8-17(13-16)15-19(18)10-12-21(23)25-4-2/h5-12,14-15H,3-4,13H2,1-2H3/b11-9+,12-10+.
What are the key properties of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate is sourced from PubChem (CID 101139515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).