(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one

C15H29NO2 — CID 71315138

IUPAC(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one
SMILES[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)CCCC)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H29NO2/c1-6-8-10-12(3)15(18)14(16(4)5)13(17)11-9-7-2/h6,8,12,14-15,18H,7,9-11H2,1-5H3/b8-6+/t12-,14?,15-/m1/s1/i1D3,6D
InChIKeyDPAAIHLBLZXPBQ-DEDZMNNOSA-N
MW259.43 g/mol
LogP2.64
Rot. Bonds10

About (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one

(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one (PubChem CID 71315138) has the molecular formula C15H29NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one.

Molecular Properties

Compound Name(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one
PubChem CID71315138
Molecular FormulaC15H29NO2
Molecular Weight259.43 g/mol
Exact Mass259.24
IUPAC Name(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one
SMILES[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)CCCC)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H29NO2/c1-6-8-10-12(3)15(18)14(16(4)5)13(17)11-9-7-2/h6,8,12,14-15,18H,7,9-11H2,1-5H3/b8-6+/t12-,14?,15-/m1/s1/i1D3,6D
InChIKeyDPAAIHLBLZXPBQ-DEDZMNNOSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one with MolForge

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Related Compounds

4-Methyl-4-[(E)-2-butenyl]-4,N-dimethyl-threonine
CID 5289446
(E,7R,8R)-7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one
CID 71749551
actinium;(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675799
actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675840
actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675841
(1-Hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium
CID 54362597
(E,4R,5R,6S)-5-hydroxy-4,8-dimethyl-6-[methyl(propan-2-yl)amino]-7-oxonon-2-enenitrile
CID 57682362
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-7-en-3-one
CID 57682369
(4S,5R,6R,7E,9E)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682376
(4S,5R,6R,9Z)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dodeca-9,11-dien-3-one
CID 57682378
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]non-7-en-3-one
CID 57682379
(4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dec-9-en-3-one
CID 57682389

Frequently Asked Questions

What is the IUPAC name of (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
The IUPAC name of (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one (CID 71315138) is (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one.
What is the SMILES notation for (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
The canonical SMILES for (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one is [2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)CCCC)N(C)C)C([2H])([2H])[2H].
What is the InChIKey of (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
The InChIKey is DPAAIHLBLZXPBQ-DEDZMNNOSA-N. The full InChI is InChI=1S/C15H29NO2/c1-6-8-10-12(3)15(18)14(16(4)5)13(17)11-9-7-2/h6,8,12,14-15,18H,7,9-11H2,1-5H3/b8-6+/t12-,14?,15-/m1/s1/i1D3,6D.
What are the key properties of (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one has a molecular weight of 259.43 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one is sourced from PubChem (CID 71315138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).