actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one

C18H34AcBrNO2 — CID 20675841

IUPACactinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
SMILESCC(C/C=C/CBr)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C.[Ac]
InChIInChI=1S/C18H34BrNO2.Ac/c1-13(11-9-10-12-19)15(21)14(16(22)17(2,3)4)20(8)18(5,6)7;/h9-10,13-15,21H,11-12H2,1-8H3;/b10-9+;
InChIKeyOQEMHELKFDELIK-RRABGKBLSA-N
MW603.38 g/mol
LogP4.04
Rot. Bonds7

About actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one

actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one (PubChem CID 20675841) has the molecular formula C18H34AcBrNO2 and a molecular weight of 603.38 g/mol. Its IUPAC name is actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one.

Molecular Properties

Compound Nameactinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
PubChem CID20675841
Molecular FormulaC18H34AcBrNO2
Molecular Weight603.38 g/mol
Exact Mass602.21
IUPAC Nameactinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
SMILESCC(C/C=C/CBr)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C.[Ac]
InChIInChI=1S/C18H34BrNO2.Ac/c1-13(11-9-10-12-19)15(21)14(16(22)17(2,3)4)20(8)18(5,6)7;/h9-10,13-15,21H,11-12H2,1-8H3;/b10-9+;
InChIKeyOQEMHELKFDELIK-RRABGKBLSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]undec-9-en-3-one
CID 57682390
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]undec-7-en-3-one
CID 57682399
(2S)-2-[(1R,2R,4Z)-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
CID 58594637
(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one;yttrium
CID 58604716
(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
CID 58604717
(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one
CID 59084177
(2S)-1-methyl-2-[(2R,4E,6E)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one
CID 59084178
(2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
CID 59084179
(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
CID 59084182

Frequently Asked Questions

What is the IUPAC name of actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
The IUPAC name of actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one (CID 20675841) is actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one.
What is the SMILES notation for actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
The canonical SMILES for actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one is CC(C/C=C/CBr)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C.[Ac].
What is the InChIKey of actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
The InChIKey is OQEMHELKFDELIK-RRABGKBLSA-N. The full InChI is InChI=1S/C18H34BrNO2.Ac/c1-13(11-9-10-12-19)15(21)14(16(22)17(2,3)4)20(8)18(5,6)7;/h9-10,13-15,21H,11-12H2,1-8H3;/b10-9+;.
What are the key properties of actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one has a molecular weight of 603.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one is sourced from PubChem (CID 20675841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).