(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one

C10H14O — CID 22808178

IUPAC(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one
SMILESC=C1CC(=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/h7-8H,1,4-5H2,2-3H3/t7-,8-/m1/s1
InChIKeyQZHUZZCVLLFMFO-HTQZYQBOSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one

(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one (PubChem CID 22808178) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one
PubChem CID22808178
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one
SMILESC=C1CC(=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/h7-8H,1,4-5H2,2-3H3/t7-,8-/m1/s1
InChIKeyQZHUZZCVLLFMFO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one
CID 100935387
3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane
CID 144517587
3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione
CID 144517588
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
2,2,3,3-tetramethyl-4-methylidenecyclopentan-1-one
CID 126682242
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 130020507
(1S,5S)-2,6,6-trimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene
CID 172625670
3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 130038022

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one (CID 22808178) is (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one is C=C1CC(=O)[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one?
The InChIKey is QZHUZZCVLLFMFO-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8-/m1/s1.
What are the key properties of (1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one?
(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-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)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 22808178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).