ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate

C13H16O2 — CID 58044022

IUPACethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate
SMILESCCOC(=O)C1=CC2=C(C1)C1CCC2C1
InChIInChI=1S/C13H16O2/c1-2-15-13(14)10-6-11-8-3-4-9(5-8)12(11)7-10/h6,8-9H,2-5,7H2,1H3
InChIKeyJBDNYDQYBMKCSJ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.61
Rot. Bonds2

About ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate

ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate (PubChem CID 58044022) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate
PubChem CID58044022
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate
SMILESCCOC(=O)C1=CC2=C(C1)C1CCC2C1
InChIInChI=1S/C13H16O2/c1-2-15-13(14)10-6-11-8-3-4-9(5-8)12(11)7-10/h6,8-9H,2-5,7H2,1H3
InChIKeyJBDNYDQYBMKCSJ-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate?
The IUPAC name of ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate (CID 58044022) is ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate.
What is the SMILES notation for ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate?
The canonical SMILES for ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate is CCOC(=O)C1=CC2=C(C1)C1CCC2C1.
What is the InChIKey of ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate?
The InChIKey is JBDNYDQYBMKCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-15-13(14)10-6-11-8-3-4-9(5-8)12(11)7-10/h6,8-9H,2-5,7H2,1H3.
What are the key properties of ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate?
ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate has a molecular weight of 204.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate is sourced from PubChem (CID 58044022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).