(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one

C12H18O — CID 130614756

IUPAC(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one
SMILESC=C1CC2CC([C@@H](C)C1=O)C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-9-6-10(12(9,3)4)8(2)11(7)13/h8-10H,1,5-6H2,2-4H3/t8-,9?,10?/m1/s1
InChIKeyNMIXMRLTMGGLLL-XNWIYYODSA-N
MW178.27 g/mol
LogP2.81
Rot. Bonds

About (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one

(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one (PubChem CID 130614756) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one.

Molecular Properties

Compound Name(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one
PubChem CID130614756
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one
SMILESC=C1CC2CC([C@@H](C)C1=O)C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-9-6-10(12(9,3)4)8(2)11(7)13/h8-10H,1,5-6H2,2-4H3/t8-,9?,10?/m1/s1
InChIKeyNMIXMRLTMGGLLL-XNWIYYODSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
oxido-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)oxidanium
CID 141322643
N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]hydroxylamine
CID 6708629
(5S)-6,6-dimethyl-3-methylidenebicyclo[3.1.1]heptane
CID 173165956
(1R)-7,7-dimethyl-4-methylidenebicyclo[4.1.0]heptan-3-one
CID 22214560
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
CID 130898720
(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one
CID 10867520
azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid
CID 175027298
(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788

Frequently Asked Questions

What is the IUPAC name of (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one?
The IUPAC name of (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one (CID 130614756) is (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one.
What is the SMILES notation for (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one?
The canonical SMILES for (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one is C=C1CC2CC([C@@H](C)C1=O)C2(C)C.
What is the InChIKey of (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one?
The InChIKey is NMIXMRLTMGGLLL-XNWIYYODSA-N. The full InChI is InChI=1S/C12H18O/c1-7-5-9-6-10(12(9,3)4)8(2)11(7)13/h8-10H,1,5-6H2,2-4H3/t8-,9?,10?/m1/s1.
What are the key properties of (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one?
(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one has a molecular weight of 178.27 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one is sourced from PubChem (CID 130614756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).