3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane

C36H68O2 — CID 160652954

IUPAC3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane
SMILESCC.CC.CCC(C)(C)C(=O)CC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)CC1CCCCC1C
InChIInChI=1S/C18H30O.C14H26O.2C2H6/c1-5-17(3,4)16(19)11-18-9-13-6-14(10-18)8-15(7-13)12(18)2;1-5-14(3,4)13(15)10-12-9-7-6-8-11(12)2;2*1-2/h12-15H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;2*1-2H3
InChIKeyRKQVNHMFLJZMCL-UHFFFAOYSA-N
MW532.94 g/mol
LogP11.10
Rot. Bonds8

About 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane

3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane (PubChem CID 160652954) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane
PubChem CID160652954
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane
SMILESCC.CC.CCC(C)(C)C(=O)CC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)CC1CCCCC1C
InChIInChI=1S/C18H30O.C14H26O.2C2H6/c1-5-17(3,4)16(19)11-18-9-13-6-14(10-18)8-15(7-13)12(18)2;1-5-14(3,4)13(15)10-12-9-7-6-8-11(12)2;2*1-2/h12-15H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;2*1-2H3
InChIKeyRKQVNHMFLJZMCL-UHFFFAOYSA-N
XLogP11.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methyl-1-adamantyl)acetamide
CID 166176592
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
CID 66773206
3-(aminomethyl)-1-(2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 116610786
2-methyladamantane-1-carboxamide
CID 18421545
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane (CID 160652954) is 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane is CC.CC.CCC(C)(C)C(=O)CC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)CC1CCCCC1C.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane?
The InChIKey is RKQVNHMFLJZMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C14H26O.2C2H6/c1-5-17(3,4)16(19)11-18-9-13-6-14(10-18)8-15(7-13)12(18)2;1-5-14(3,4)13(15)10-12-9-7-6-8-11(12)2;2*1-2/h12-15H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;2*1-2H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane?
3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane has a molecular weight of 532.94 g/mol, XLogP of 11.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-1-adamantyl)pentan-2-one;3,3-dimethyl-1-(2-methylcyclohexyl)pentan-2-one;ethane is sourced from PubChem (CID 160652954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).