4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C12H18O2 — CID 2750836

IUPAC4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=CC(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)8-5-6-12(11,3)10(13)7-9(8)14-4/h7-8H,5-6H2,1-4H3
InChIKeyLCWZVIODSIIJGJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 2750836) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID2750836
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=CC(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)8-5-6-12(11,3)10(13)7-9(8)14-4/h7-8H,5-6H2,1-4H3
InChIKeyLCWZVIODSIIJGJ-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 2750836) is 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is COC1=CC(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is LCWZVIODSIIJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)8-5-6-12(11,3)10(13)7-9(8)14-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 2750836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).