4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

C10H14O — CID 29025

IUPAC4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)C2CC1C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChIKeyDCSCXTJOXBUFGB-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 29025) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID29025
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)C2CC1C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChIKeyDCSCXTJOXBUFGB-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Piperitone, L-
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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CID 29025) is 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is CC1=CC(=O)C2CC1C2(C)C.
What is the InChIKey of 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is DCSCXTJOXBUFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3.
What are the key properties of 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 29025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).