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

C12H18O2 — CID 172791730

IUPAC5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCCCCOCC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-2-3-6-14-8-10-7-9-4-5-11(10)12(9)13/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyPQSWOXCKUIJHIQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.19
Rot. Bonds5

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

5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172791730) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID172791730
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCCCCOCC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-2-3-6-14-8-10-7-9-4-5-11(10)12(9)13/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyPQSWOXCKUIJHIQ-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.19
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-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (CID 172791730) is 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is CCCCOCC1CC2C=CC1C2=O.
What is the InChIKey of 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is PQSWOXCKUIJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-6-14-8-10-7-9-4-5-11(10)12(9)13/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 194.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172791730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).