1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane

C30H56 — CID 160599384

IUPAC1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane
SMILESCC12CC(C)(C1)C2.CC1C2CC3CC1CC(C)(C3)C2.CC1CCC(C)CC1.CCC
InChIInChI=1S/C12H20.C8H16.C7H12.C3H8/c1-8-10-3-9-4-11(8)7-12(2,5-9)6-10;1-7-3-5-8(2)6-4-7;1-6-3-7(2,4-6)5-6;1-3-2/h8-11H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3
InChIKeyREBLUJGAVOEZIC-UHFFFAOYSA-N
MW416.78 g/mol
LogP9.91
Rot. Bonds

About 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane

1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane (PubChem CID 160599384) has the molecular formula C30H56 and a molecular weight of 416.78 g/mol. Its IUPAC name is 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane.

Molecular Properties

Compound Name1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane
PubChem CID160599384
Molecular FormulaC30H56
Molecular Weight416.78 g/mol
Exact Mass416.44
IUPAC Name1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane
SMILESCC12CC(C)(C1)C2.CC1C2CC3CC1CC(C)(C3)C2.CC1CCC(C)CC1.CCC
InChIInChI=1S/C12H20.C8H16.C7H12.C3H8/c1-8-10-3-9-4-11(8)7-12(2,5-9)6-10;1-7-3-5-8(2)6-4-7;1-6-3-7(2,4-6)5-6;1-3-2/h8-11H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3
InChIKeyREBLUJGAVOEZIC-UHFFFAOYSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.78
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
1-ethoxy-4-methyladamantane
CID 141189891
adamantane;1-methyladamantane
CID 53425859
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
bis(1,4-dimethylcyclohexane);methane;propane
CID 159253657
5-methyladamantane-2-carbonitrile
CID 58192708
1,4-dimethylcyclohexane;ethane;methane;propane
CID 143683179
bis(2-methylbicyclo[2.2.1]heptane);7-methylbicyclo[2.2.1]heptane;6-methylbicyclo[3.2.2]nonane;bis(2-methylbicyclo[3.2.1]octane);bis(3-methylbicyclo[3.2.1]octane);1-methyltricyclo[4.3.1.13,8]undecane
CID 159187687
(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane
CID 59096410
1-ethyladamantane;2-ethyladamantane;ethylcyclohexane;ethylcyclopentane;1-methyladamantane;2-methyladamantane;1-methylbicyclo[2.2.1]heptane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane
CID 159704099
1-ethyl-2,4-dimethyladamantane
CID 90877999
(3-methyl-1-adamantyl)-(4-methylcyclohexyl)methanone
CID 114975070

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane?
The IUPAC name of 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane (CID 160599384) is 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane.
What is the SMILES notation for 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane?
The canonical SMILES for 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane is CC12CC(C)(C1)C2.CC1C2CC3CC1CC(C)(C3)C2.CC1CCC(C)CC1.CCC.
What is the InChIKey of 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane?
The InChIKey is REBLUJGAVOEZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20.C8H16.C7H12.C3H8/c1-8-10-3-9-4-11(8)7-12(2,5-9)6-10;1-7-3-5-8(2)6-4-7;1-6-3-7(2,4-6)5-6;1-3-2/h8-11H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3.
What are the key properties of 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane?
1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane has a molecular weight of 416.78 g/mol, XLogP of 9.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyladamantane;1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcyclohexane;propane is sourced from PubChem (CID 160599384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).