3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C12H16O — CID 86136022

IUPAC3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC#CC1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H16O/c1-5-8-9-6-7-12(4,10(8)13)11(9,2)3/h1,8-9H,6-7H2,2-4H3
InChIKeyGETRXXPVAYOVNP-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.26
Rot. Bonds

About 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 86136022) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID86136022
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC#CC1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H16O/c1-5-8-9-6-7-12(4,10(8)13)11(9,2)3/h1,8-9H,6-7H2,2-4H3
InChIKeyGETRXXPVAYOVNP-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
(1R,3S,4S)-1,7,7-trimethyl-3-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]diselanyl]bicyclo[2.2.1]heptan-2-one
CID 10895811
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one
CID 85297663
(1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102518889

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 86136022) is 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is C#CC1C(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is GETRXXPVAYOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-5-8-9-6-7-12(4,10(8)13)11(9,2)3/h1,8-9H,6-7H2,2-4H3.
What are the key properties of 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 86136022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).