(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

C10H14O — CID 6973629

IUPAC(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)[C@H]2C[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-/m1/s1
InChIKeyDCSCXTJOXBUFGB-HTQZYQBOSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 6973629) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID6973629
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)[C@H]2C[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-/m1/s1
InChIKeyDCSCXTJOXBUFGB-HTQZYQBOSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CID 6973629) is (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is CC1=CC(=O)[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is DCSCXTJOXBUFGB-HTQZYQBOSA-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-/m1/s1.
What are the key properties of (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
(1S,5R)-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 (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 6973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).