5-ethoxybicyclo[2.2.1]hept-2-en-7-one

C9H12O2 — CID 172740801

IUPAC5-ethoxybicyclo[2.2.1]hept-2-en-7-one
SMILESCCOC1CC2C=CC1C2=O
InChIInChI=1S/C9H12O2/c1-2-11-8-5-6-3-4-7(8)9(6)10/h3-4,6-8H,2,5H2,1H3
InChIKeyJBNBDLPEAWRCBN-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.17
Rot. Bonds2

About 5-ethoxybicyclo[2.2.1]hept-2-en-7-one

5-ethoxybicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172740801) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 5-ethoxybicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-ethoxybicyclo[2.2.1]hept-2-en-7-one
PubChem CID172740801
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name5-ethoxybicyclo[2.2.1]hept-2-en-7-one
SMILESCCOC1CC2C=CC1C2=O
InChIInChI=1S/C9H12O2/c1-2-11-8-5-6-3-4-7(8)9(6)10/h3-4,6-8H,2,5H2,1H3
InChIKeyJBNBDLPEAWRCBN-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.17
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 5-ethoxybicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-ethoxybicyclo[2.2.1]hept-2-en-7-one (CID 172740801) is 5-ethoxybicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-ethoxybicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-ethoxybicyclo[2.2.1]hept-2-en-7-one is CCOC1CC2C=CC1C2=O.
What is the InChIKey of 5-ethoxybicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is JBNBDLPEAWRCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-11-8-5-6-3-4-7(8)9(6)10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 5-ethoxybicyclo[2.2.1]hept-2-en-7-one?
5-ethoxybicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 152.19 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxybicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172740801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).