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

C19H39NO2 — CID 71315137

IUPACbutane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one
SMILESCCCC.[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)CCCC)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H29NO2.C4H10/c1-6-8-10-12(3)15(18)14(16(4)5)13(17)11-9-7-2;1-3-4-2/h6,8,12,14-15,18H,7,9-11H2,1-5H3;3-4H2,1-2H3/b8-6+;/t12-,14?,15-;/m1./s1/i1D3,6D;
InChIKeyYWOHTTLEIZTTAR-YWXLYXIPSA-N
MW317.55 g/mol
LogP4.45
Rot. Bonds11

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

butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one (PubChem CID 71315137) has the molecular formula C19H39NO2 and a molecular weight of 317.55 g/mol. Its IUPAC name is butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one.

Molecular Properties

Compound Namebutane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one
PubChem CID71315137
Molecular FormulaC19H39NO2
Molecular Weight317.55 g/mol
Exact Mass317.32
IUPAC Namebutane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one
SMILESCCCC.[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)CCCC)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H29NO2.C4H10/c1-6-8-10-12(3)15(18)14(16(4)5)13(17)11-9-7-2;1-3-4-2/h6,8,12,14-15,18H,7,9-11H2,1-5H3;3-4H2,1-2H3/b8-6+;/t12-,14?,15-;/m1./s1/i1D3,6D;
InChIKeyYWOHTTLEIZTTAR-YWXLYXIPSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;(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

(7R,8R,10E)-7-Methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one--butane (1/1)
CID 71749550
(3-Carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium
CID 56620049
(3-Carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium
CID 90746118
(3-Carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
CID 123551040
4-Methyl-4-[(E)-2-butenyl]-4,N-dimethyl-threonine
CID 5289446
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
(3-Carboxy-2-hydroxypentacos-16-enyl)-trimethylazanium
CID 54540298
(1-Carboxy-2-hexyltridec-4-enyl)-trimethylazanium
CID 57188430
(4S,5R,6R,7E)-5-hydroxy-2,6,10-trimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682360

Frequently Asked Questions

What is the IUPAC name of butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
The IUPAC name of butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one (CID 71315137) is butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one.
What is the SMILES notation for butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
The canonical SMILES for butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one is CCCC.[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 butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
The InChIKey is YWOHTTLEIZTTAR-YWXLYXIPSA-N. The full InChI is InChI=1S/C15H29NO2.C4H10/c1-6-8-10-12(3)15(18)14(16(4)5)13(17)11-9-7-2;1-3-4-2/h6,8,12,14-15,18H,7,9-11H2,1-5H3;3-4H2,1-2H3/b8-6+;/t12-,14?,15-;/m1./s1/i1D3,6D;.
What are the key properties of butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one?
butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one has a molecular weight of 317.55 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one is sourced from PubChem (CID 71315137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).