(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

C10H14O — CID 88978622

IUPAC(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)C2C[C@@H]1C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8?/m0/s1
InChIKeyDCSCXTJOXBUFGB-JAMMHHFISA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 88978622) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID88978622
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)C2C[C@@H]1C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8?/m0/s1
InChIKeyDCSCXTJOXBUFGB-JAMMHHFISA-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

(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
CID 70607501
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 10590050
(1S,5S)-2,6,6-trimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene
CID 172625670
(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene
CID 140787972
5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
CID 163164173
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
4-[2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 73116961
(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 72550155
ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate
CID 5469556

Frequently Asked Questions

What is the IUPAC name of (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CID 88978622) is (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is CC1=CC(=O)C2C[C@@H]1C2(C)C.
What is the InChIKey of (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is DCSCXTJOXBUFGB-JAMMHHFISA-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/t7-,8?/m0/s1.
What are the key properties of (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
(5S)-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 (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 88978622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).