ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one

C16H35NO2 — CID 158517713

IUPACethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one
SMILESCC.CC.[2H]C(=CC[C@@H](C)C(O)[C@@H](C(C)=O)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C12H23NO2.2C2H6/c1-6-7-8-9(2)12(15)11(10(3)14)13(4)5;2*1-2/h6-7,9,11-12,15H,8H2,1-5H3;2*1-2H3/t9-,11-,12?;;/m1../s1/i1D3,6D;;
InChIKeyHLVHTFNVBGPOGF-MNUWPWPRSA-N
MW277.49 g/mol
LogP3.52
Rot. Bonds7

About ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one

ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one (PubChem CID 158517713) has the molecular formula C16H35NO2 and a molecular weight of 277.49 g/mol. Its IUPAC name is ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one.

Molecular Properties

Compound Nameethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one
PubChem CID158517713
Molecular FormulaC16H35NO2
Molecular Weight277.49 g/mol
Exact Mass277.29
IUPAC Nameethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one
SMILESCC.CC.[2H]C(=CC[C@@H](C)C(O)[C@@H](C(C)=O)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C12H23NO2.2C2H6/c1-6-7-8-9(2)12(15)11(10(3)14)13(4)5;2*1-2/h6-7,9,11-12,15H,8H2,1-5H3;2*1-2H3/t9-,11-,12?;;/m1../s1/i1D3,6D;;
InChIKeyHLVHTFNVBGPOGF-MNUWPWPRSA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one with MolForge

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Related Compounds

(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
CID 90846585
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315131
(E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315123
(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315130
2-(dimethylamino)-3-methyl-5-oxopentanoic acid
CID 175114199
(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675800
[(E,6R)-9,10,10,10-tetradeuterio-6-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-3-oxo(9,10-13C2)dec-8-en-5-yl] acetate
CID 71315114
(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 58922339
(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one
CID 71016776
(E,4R,5R)-3-ethyl-5-methylnon-7-en-4-ol
CID 89149802

Frequently Asked Questions

What is the IUPAC name of ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one?
The IUPAC name of ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one (CID 158517713) is ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one.
What is the SMILES notation for ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one?
The canonical SMILES for ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one is CC.CC.[2H]C(=CC[C@@H](C)C(O)[C@@H](C(C)=O)N(C)C)C([2H])([2H])[2H].
What is the InChIKey of ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one?
The InChIKey is HLVHTFNVBGPOGF-MNUWPWPRSA-N. The full InChI is InChI=1S/C12H23NO2.2C2H6/c1-6-7-8-9(2)12(15)11(10(3)14)13(4)5;2*1-2/h6-7,9,11-12,15H,8H2,1-5H3;2*1-2H3/t9-,11-,12?;;/m1../s1/i1D3,6D;;.
What are the key properties of ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one?
ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one has a molecular weight of 277.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one is sourced from PubChem (CID 158517713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).