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

C11H16O2 — CID 172827210

IUPAC5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)OCC1CC2C=CC1C2=O
InChIInChI=1S/C11H16O2/c1-7(2)13-6-9-5-8-3-4-10(9)11(8)12/h3-4,7-10H,5-6H2,1-2H3
InChIKeyVAOVOEOVXXZGCB-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds3

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

5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172827210) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID172827210
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)OCC1CC2C=CC1C2=O
InChIInChI=1S/C11H16O2/c1-7(2)13-6-9-5-8-3-4-10(9)11(8)12/h3-4,7-10H,5-6H2,1-2H3
InChIKeyVAOVOEOVXXZGCB-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one (CID 172827210) is 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one is CC(C)OCC1CC2C=CC1C2=O.
What is the InChIKey of 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is VAOVOEOVXXZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)13-6-9-5-8-3-4-10(9)11(8)12/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 180.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172827210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).