praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one

C12H22O4Pr2 — CID 159779227

IUPACpraseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one
SMILESC=CC[C@H](C)[C@H](O)CC(=O)C(C)(C)C(O)O.[Pr].[Pr]
InChIInChI=1S/C12H22O4.2Pr/c1-5-6-8(2)9(13)7-10(14)12(3,4)11(15)16;;/h5,8-9,11,13,15-16H,1,6-7H2,2-4H3;;/t8-,9+;;/m0../s1
InChIKeyNHDKBWGUFAUSDV-DBEJOZALSA-N
MW512.12 g/mol
LogP0.86
Rot. Bonds7

About praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one

praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one (PubChem CID 159779227) has the molecular formula C12H22O4Pr2 and a molecular weight of 512.12 g/mol. Its IUPAC name is praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one.

Molecular Properties

Compound Namepraseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one
PubChem CID159779227
Molecular FormulaC12H22O4Pr2
Molecular Weight512.12 g/mol
Exact Mass511.97
IUPAC Namepraseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one
SMILESC=CC[C@H](C)[C@H](O)CC(=O)C(C)(C)C(O)O.[Pr].[Pr]
InChIInChI=1S/C12H22O4.2Pr/c1-5-6-8(2)9(13)7-10(14)12(3,4)11(15)16;;/h5,8-9,11,13,15-16H,1,6-7H2,2-4H3;;/t8-,9+;;/m0../s1
InChIKeyNHDKBWGUFAUSDV-DBEJOZALSA-N
XLogP0.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.12
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one?
The IUPAC name of praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one (CID 159779227) is praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one.
What is the SMILES notation for praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one?
The canonical SMILES for praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one is C=CC[C@H](C)[C@H](O)CC(=O)C(C)(C)C(O)O.[Pr].[Pr].
What is the InChIKey of praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one?
The InChIKey is NHDKBWGUFAUSDV-DBEJOZALSA-N. The full InChI is InChI=1S/C12H22O4.2Pr/c1-5-6-8(2)9(13)7-10(14)12(3,4)11(15)16;;/h5,8-9,11,13,15-16H,1,6-7H2,2-4H3;;/t8-,9+;;/m0../s1.
What are the key properties of praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one?
praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one has a molecular weight of 512.12 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one is sourced from PubChem (CID 159779227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).