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

C18H35Ac2NO3 — CID 20675840

IUPACactinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
SMILESCC(C/C=C/CO)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C.[Ac].[Ac]
InChIInChI=1S/C18H35NO3.2Ac/c1-13(11-9-10-12-20)15(21)14(16(22)17(2,3)4)19(8)18(5,6)7;;/h9-10,13-15,20-21H,11-12H2,1-8H3;;/b10-9+;;
InChIKeyOBLPINHVRDJYNL-TTWKNDKESA-N
MW767.48 g/mol
LogP2.64
Rot. Bonds7

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

actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one (PubChem CID 20675840) has the molecular formula C18H35Ac2NO3 and a molecular weight of 767.48 g/mol. Its IUPAC name is actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one.

Molecular Properties

Compound Nameactinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
PubChem CID20675840
Molecular FormulaC18H35Ac2NO3
Molecular Weight767.48 g/mol
Exact Mass767.32
IUPAC Nameactinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
SMILESCC(C/C=C/CO)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C.[Ac].[Ac]
InChIInChI=1S/C18H35NO3.2Ac/c1-13(11-9-10-12-20)15(21)14(16(22)17(2,3)4)19(8)18(5,6)7;;/h9-10,13-15,20-21H,11-12H2,1-8H3;;/b10-9+;;
InChIKeyOBLPINHVRDJYNL-TTWKNDKESA-N
XLogP2.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

actinium;(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675799
actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675841
(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,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-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
CID 57752456
(2S)-1-methyl-2-[(E,2R)-8,8,8-trideuterio-1-hydroxy-2-methyloct-4-enyl]piperidin-3-one
CID 58333044
(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one
CID 58333053
2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
CID 58590067
(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

Frequently Asked Questions

What is the IUPAC name of actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one?
The IUPAC name of actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one (CID 20675840) is actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one.
What is the SMILES notation for actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one?
The canonical SMILES for actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one is CC(C/C=C/CO)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C.[Ac].[Ac].
What is the InChIKey of actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one?
The InChIKey is OBLPINHVRDJYNL-TTWKNDKESA-N. The full InChI is InChI=1S/C18H35NO3.2Ac/c1-13(11-9-10-12-20)15(21)14(16(22)17(2,3)4)19(8)18(5,6)7;;/h9-10,13-15,20-21H,11-12H2,1-8H3;;/b10-9+;;.
What are the key properties of actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one?
actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one has a molecular weight of 767.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one is sourced from PubChem (CID 20675840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).