ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C10H12O2 — CID 14169009

IUPACethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=CC2C=CC1C2
InChIInChI=1S/C10H12O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,6-8H,2,5H2,1H3
InChIKeyQJPCJPRNPRLYDV-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.68
Rot. Bonds2

About ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 14169009) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID14169009
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Nameethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=CC2C=CC1C2
InChIInChI=1S/C10H12O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,6-8H,2,5H2,1H3
InChIKeyQJPCJPRNPRLYDV-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 14169009) is ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=CC2C=CC1C2.
What is the InChIKey of ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is QJPCJPRNPRLYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 164.20 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 14169009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).