3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one

C15H22O — CID 68864647

IUPAC3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one
SMILESC=C(C)C12CC=C(C)C(C1)C(=O)C(C)C2C
InChIInChI=1S/C15H22O/c1-9(2)15-7-6-10(3)13(8-15)14(16)11(4)12(15)5/h6,11-13H,1,7-8H2,2-5H3
InChIKeyMMWVWOZGDFVSIX-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.76
Rot. Bonds1

About 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one

3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one (PubChem CID 68864647) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one.

Molecular Properties

Compound Name3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one
PubChem CID68864647
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one
SMILESC=C(C)C12CC=C(C)C(C1)C(=O)C(C)C2C
InChIInChI=1S/C15H22O/c1-9(2)15-7-6-10(3)13(8-15)14(16)11(4)12(15)5/h6,11-13H,1,7-8H2,2-5H3
InChIKeyMMWVWOZGDFVSIX-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one?
The IUPAC name of 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one (CID 68864647) is 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one.
What is the SMILES notation for 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one?
The canonical SMILES for 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one is C=C(C)C12CC=C(C)C(C1)C(=O)C(C)C2C.
What is the InChIKey of 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one?
The InChIKey is MMWVWOZGDFVSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)15-7-6-10(3)13(8-15)14(16)11(4)12(15)5/h6,11-13H,1,7-8H2,2-5H3.
What are the key properties of 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one?
3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one is sourced from PubChem (CID 68864647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).