ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one

C20H41NO — CID 143102277

IUPACethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one
SMILESCC.CC(C)(C)C(C)(C)C(=O)N1CCCC(C)(C)C(C)(C)C1
InChIInChI=1S/C18H35NO.C2H6/c1-15(2,3)18(8,9)14(20)19-12-10-11-16(4,5)17(6,7)13-19;1-2/h10-13H2,1-9H3;1-2H3
InChIKeyNYCDNNBILMUCFF-UHFFFAOYSA-N
MW311.55 g/mol
LogP5.76
Rot. Bonds1

About ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one

ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one (PubChem CID 143102277) has the molecular formula C20H41NO and a molecular weight of 311.55 g/mol. Its IUPAC name is ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Nameethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one
PubChem CID143102277
Molecular FormulaC20H41NO
Molecular Weight311.55 g/mol
Exact Mass311.32
IUPAC Nameethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one
SMILESCC.CC(C)(C)C(C)(C)C(=O)N1CCCC(C)(C)C(C)(C)C1
InChIInChI=1S/C18H35NO.C2H6/c1-15(2,3)18(8,9)14(20)19-12-10-11-16(4,5)17(6,7)13-19;1-2/h10-13H2,1-9H3;1-2H3
InChIKeyNYCDNNBILMUCFF-UHFFFAOYSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one with MolForge

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Related Compounds

1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,2,3,3-tetramethylbutan-1-one
CID 131135319
2-amino-1-(3,3-dimethylpiperidin-1-yl)-2-methylbutan-1-one
CID 79811127
2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 114328908
1-(8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylpropan-1-one
CID 126750281
1-(3,3-dimethylpyrrolidin-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 104937026
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65267054
1-(3,3-dimethylpyrrolidin-1-yl)-2,2-difluoropropan-1-one
CID 126993688
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843
2-amino-3,3,3-trifluoro-1-(3-methoxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 107392341
tert-butyl (3S)-3-(cyclopropylamino)-3-methylpiperidine-1-carboxylate
CID 97171663

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one?
The IUPAC name of ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one (CID 143102277) is ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one.
What is the SMILES notation for ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one?
The canonical SMILES for ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one is CC.CC(C)(C)C(C)(C)C(=O)N1CCCC(C)(C)C(C)(C)C1.
What is the InChIKey of ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one?
The InChIKey is NYCDNNBILMUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO.C2H6/c1-15(2,3)18(8,9)14(20)19-12-10-11-16(4,5)17(6,7)13-19;1-2/h10-13H2,1-9H3;1-2H3.
What are the key properties of ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one?
ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one has a molecular weight of 311.55 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,3,3-tetramethyl-1-(3,3,4,4-tetramethylazepan-1-yl)butan-1-one is sourced from PubChem (CID 143102277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).