5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

C11H16O2 — CID 172771145

IUPAC5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCCCOCC1CC2C=CC1C2=O
InChIInChI=1S/C11H16O2/c1-2-5-13-7-9-6-8-3-4-10(9)11(8)12/h3-4,8-10H,2,5-7H2,1H3
InChIKeyMYUQWPIZCSPZEC-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds4

About 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172771145) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID172771145
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCCCOCC1CC2C=CC1C2=O
InChIInChI=1S/C11H16O2/c1-2-5-13-7-9-6-8-3-4-10(9)11(8)12/h3-4,8-10H,2,5-7H2,1H3
InChIKeyMYUQWPIZCSPZEC-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (CID 172771145) is 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is CCCOCC1CC2C=CC1C2=O.
What is the InChIKey of 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is MYUQWPIZCSPZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-5-13-7-9-6-8-3-4-10(9)11(8)12/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 180.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172771145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).