ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate

C20H20O3 — CID 10542827

IUPACethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate
SMILESCCOC(=O)C1=C2C3=CC=CC=C(/C=C\C=C/2C=C1OCC)C3
InChIInChI=1S/C20H20O3/c1-3-22-17-13-16-11-7-9-14-8-5-6-10-15(12-14)18(16)19(17)20(21)23-4-2/h5-11,13H,3-4,12H2,1-2H3/b9-7-,11-7-,14-9-,16-11-,18-15+
InChIKeyBSSVUGYDGQKXAA-AFWSHJFYSA-N
MW308.38 g/mol
LogP4.09
Rot. Bonds4

About ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate

ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate (PubChem CID 10542827) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate
PubChem CID10542827
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Nameethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate
SMILESCCOC(=O)C1=C2C3=CC=CC=C(/C=C\C=C/2C=C1OCC)C3
InChIInChI=1S/C20H20O3/c1-3-22-17-13-16-11-7-9-14-8-5-6-10-15(12-14)18(16)19(17)20(21)23-4-2/h5-11,13H,3-4,12H2,1-2H3/b9-7-,11-7-,14-9-,16-11-,18-15+
InChIKeyBSSVUGYDGQKXAA-AFWSHJFYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate?
The IUPAC name of ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate (CID 10542827) is ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate?
The canonical SMILES for ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate is CCOC(=O)C1=C2C3=CC=CC=C(/C=C\C=C/2C=C1OCC)C3.
What is the InChIKey of ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate?
The InChIKey is BSSVUGYDGQKXAA-AFWSHJFYSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-22-17-13-16-11-7-9-14-8-5-6-10-15(12-14)18(16)19(17)20(21)23-4-2/h5-11,13H,3-4,12H2,1-2H3/b9-7-,11-7-,14-9-,16-11-,18-15+.
What are the key properties of ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate?
ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate is sourced from PubChem (CID 10542827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).