deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one

C18H33NO — CID 161336701

IUPACdeuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one
SMILESCN(C)C(C)(C)C(=O)CC1C2CC3CC1CC(C)(C3)C2.[H][2H]
InChIInChI=1S/C18H31NO.H2/c1-17(2,19(4)5)16(20)8-15-13-6-12-7-14(15)11-18(3,9-12)10-13;/h12-15H,6-11H2,1-5H3;1H/i;1+1
InChIKeyVMCWOPBYIDPHKL-IEOVAKBOSA-N
MW280.47 g/mol
LogP3.99
Rot. Bonds4

About deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one

deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one (PubChem CID 161336701) has the molecular formula C18H33NO and a molecular weight of 280.47 g/mol. Its IUPAC name is deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one.

Molecular Properties

Compound Namedeuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one
PubChem CID161336701
Molecular FormulaC18H33NO
Molecular Weight280.47 g/mol
Exact Mass280.26
IUPAC Namedeuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one
SMILESCN(C)C(C)(C)C(=O)CC1C2CC3CC1CC(C)(C3)C2.[H][2H]
InChIInChI=1S/C18H31NO.H2/c1-17(2,19(4)5)16(20)8-15-13-6-12-7-14(15)11-18(3,9-12)10-13;/h12-15H,6-11H2,1-5H3;1H/i;1+1
InChIKeyVMCWOPBYIDPHKL-IEOVAKBOSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one?
The IUPAC name of deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one (CID 161336701) is deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one.
What is the SMILES notation for deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one?
The canonical SMILES for deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one is CN(C)C(C)(C)C(=O)CC1C2CC3CC1CC(C)(C3)C2.[H][2H].
What is the InChIKey of deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one?
The InChIKey is VMCWOPBYIDPHKL-IEOVAKBOSA-N. The full InChI is InChI=1S/C18H31NO.H2/c1-17(2,19(4)5)16(20)8-15-13-6-12-7-14(15)11-18(3,9-12)10-13;/h12-15H,6-11H2,1-5H3;1H/i;1+1.
What are the key properties of deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one?
deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one has a molecular weight of 280.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one is sourced from PubChem (CID 161336701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).