actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one

C19H35AcNO2 — CID 59084203

IUPACactinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one
SMILESC=CC[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C.[Ac]
InChIInChI=1S/C19H35NO2.Ac/c1-4-13-16(2)19(22)18-17(21)14-11-9-7-5-6-8-10-12-15-20(18)3;/h4,16,18-19,22H,1,5-15H2,2-3H3;/t16-,18-,19?;/m1./s1
InChIKeyQIJJVPGPQZIOJU-ZJEDDQRESA-N
MW536.49 g/mol
LogP3.95
Rot. Bonds4

About actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one

actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one (PubChem CID 59084203) has the molecular formula C19H35AcNO2 and a molecular weight of 536.49 g/mol. Its IUPAC name is actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one.

Molecular Properties

Compound Nameactinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one
PubChem CID59084203
Molecular FormulaC19H35AcNO2
Molecular Weight536.49 g/mol
Exact Mass536.29
IUPAC Nameactinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one
SMILESC=CC[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C.[Ac]
InChIInChI=1S/C19H35NO2.Ac/c1-4-13-16(2)19(22)18-17(21)14-11-9-7-5-6-8-10-12-15-20(18)3;/h4,16,18-19,22H,1,5-15H2,2-3H3;/t16-,18-,19?;/m1./s1
InChIKeyQIJJVPGPQZIOJU-ZJEDDQRESA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(1-Hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium
CID 54362597
(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
(4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dec-9-en-3-one
CID 57682389
(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
(4S,5R,6R)-9-hydroxy-2,5,6,9-tetramethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one
CID 57682428
(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

Frequently Asked Questions

What is the IUPAC name of actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one?
The IUPAC name of actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one (CID 59084203) is actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one.
What is the SMILES notation for actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one?
The canonical SMILES for actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one is C=CC[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C.[Ac].
What is the InChIKey of actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one?
The InChIKey is QIJJVPGPQZIOJU-ZJEDDQRESA-N. The full InChI is InChI=1S/C19H35NO2.Ac/c1-4-13-16(2)19(22)18-17(21)14-11-9-7-5-6-8-10-12-15-20(18)3;/h4,16,18-19,22H,1,5-15H2,2-3H3;/t16-,18-,19?;/m1./s1.
What are the key properties of actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one?
actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one has a molecular weight of 536.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S)-2-[(2R)-1-hydroxy-2-methylpent-4-enyl]-1-methyl-azacyclotridecan-3-one is sourced from PubChem (CID 59084203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).