4-methyl-8-methylideneadamantan-2-one

C12H16O — CID 19830417

IUPAC4-methyl-8-methylideneadamantan-2-one
SMILESC=C1C2CC3CC1C(=O)C(C2)C3C
InChIInChI=1S/C12H16O/c1-6-8-3-9-5-10(6)12(13)11(4-8)7(9)2/h7-11H,1,3-5H2,2H3
InChIKeyMOLWCEYJIQMQEK-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.42
Rot. Bonds

About 4-methyl-8-methylideneadamantan-2-one

4-methyl-8-methylideneadamantan-2-one (PubChem CID 19830417) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-methyl-8-methylideneadamantan-2-one.

Molecular Properties

Compound Name4-methyl-8-methylideneadamantan-2-one
PubChem CID19830417
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4-methyl-8-methylideneadamantan-2-one
SMILESC=C1C2CC3CC1C(=O)C(C2)C3C
InChIInChI=1S/C12H16O/c1-6-8-3-9-5-10(6)12(13)11(4-8)7(9)2/h7-11H,1,3-5H2,2H3
InChIKeyMOLWCEYJIQMQEK-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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

(2R)-2-methyl-3-methylidenebicyclo[2.2.1]heptane
CID 91747572
10-methylidenetricyclo[4.3.1.03,8]dec-4-ene
CID 121219171
(1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one
CID 100990145
N-(4-methyl-2-adamantylidene)hydroxylamine
CID 142199643
(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
CID 131111268
(1R,3R,4S)-3-hydroxybicyclo[2.2.1]heptan-2-one
CID 10887906
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
7-hydroxybicyclo[3.2.1]octan-6-one
CID 15203399
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1S,2S,3R,5R,7S)-4-methylideneadamantan-2-ol
CID 101350976
7-methyl-2-methylidenebicyclo[4.1.1]octane
CID 144638297
5-[4-(5-oxo-2-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptan-2-one
CID 66835865

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-methylideneadamantan-2-one?
The IUPAC name of 4-methyl-8-methylideneadamantan-2-one (CID 19830417) is 4-methyl-8-methylideneadamantan-2-one.
What is the SMILES notation for 4-methyl-8-methylideneadamantan-2-one?
The canonical SMILES for 4-methyl-8-methylideneadamantan-2-one is C=C1C2CC3CC1C(=O)C(C2)C3C.
What is the InChIKey of 4-methyl-8-methylideneadamantan-2-one?
The InChIKey is MOLWCEYJIQMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-6-8-3-9-5-10(6)12(13)11(4-8)7(9)2/h7-11H,1,3-5H2,2H3.
What are the key properties of 4-methyl-8-methylideneadamantan-2-one?
4-methyl-8-methylideneadamantan-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-methylideneadamantan-2-one is sourced from PubChem (CID 19830417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).