dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate

C17H34K2O9 — CID 162237724

IUPACdipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate
SMILESCC(C)(C)OC(=O)CCCO.O=CO[O-].[2H]C([2H])(CCO)C(=O)OC(C)(C)C.[H-].[K+].[K+]
InChIInChI=1S/2C8H16O3.CH2O3.2K.H/c2*1-8(2,3)11-7(10)5-4-6-9;2-1-4-3;;;/h2*9H,4-6H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/i5D2;;;;;
InChIKeyZXSVAYUGBBHBAQ-TWPRURCVSA-M
MW462.66 g/mol
LogP-5.24
Rot. Bonds7

About dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate

dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate (PubChem CID 162237724) has the molecular formula C17H34K2O9 and a molecular weight of 462.66 g/mol. Its IUPAC name is dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate
PubChem CID162237724
Molecular FormulaC17H34K2O9
Molecular Weight462.66 g/mol
Exact Mass462.16
IUPAC Namedipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate
SMILESCC(C)(C)OC(=O)CCCO.O=CO[O-].[2H]C([2H])(CCO)C(=O)OC(C)(C)C.[H-].[K+].[K+]
InChIInChI=1S/2C8H16O3.CH2O3.2K.H/c2*1-8(2,3)11-7(10)5-4-6-9;2-1-4-3;;;/h2*9H,4-6H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/i5D2;;;;;
InChIKeyZXSVAYUGBBHBAQ-TWPRURCVSA-M
XLogP-5.24
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 5-5.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate with MolForge

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Related Compounds

tert-butyl 16-hydroxyhexadecanoate
CID 118542708
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 2,2-dideuterio-4-oxobutanoate
CID 118260318
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate
CID 139267372
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
CID 89305747
CID 89305747
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate?
The IUPAC name of dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate (CID 162237724) is dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate.
What is the SMILES notation for dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate?
The canonical SMILES for dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate is CC(C)(C)OC(=O)CCCO.O=CO[O-].[2H]C([2H])(CCO)C(=O)OC(C)(C)C.[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate?
The InChIKey is ZXSVAYUGBBHBAQ-TWPRURCVSA-M. The full InChI is InChI=1S/2C8H16O3.CH2O3.2K.H/c2*1-8(2,3)11-7(10)5-4-6-9;2-1-4-3;;;/h2*9H,4-6H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/i5D2;;;;;.
What are the key properties of dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate?
dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate has a molecular weight of 462.66 g/mol, XLogP of -5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate is sourced from PubChem (CID 162237724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).