sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate

C5H9NaO2 — CID 172990096

IUPACsodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[Na+]
InChIInChI=1S/C5H10O2.Na/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1/i1D3,2D2,3D2,4D2;
InChIKeyLHYPLJGBYPAQAK-SRKCJUICSA-M
MW133.17 g/mol
LogP-3.07
Rot. Bonds4

About sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate

sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate (PubChem CID 172990096) has the molecular formula C5H9NaO2 and a molecular weight of 133.17 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
PubChem CID172990096
Molecular FormulaC5H9NaO2
Molecular Weight133.17 g/mol
Exact Mass133.11
IUPAC Namesodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[Na+]
InChIInChI=1S/C5H10O2.Na/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1/i1D3,2D2,3D2,4D2;
InChIKeyLHYPLJGBYPAQAK-SRKCJUICSA-M
XLogP-3.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
CID 90472108
sodium 3,3,4,4,4-pentadeuteriobutanoate
CID 90470969
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
CID 131878087
CID 131878087
sodium 2-deuteriopropanoate
CID 23666812
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-tetrapentacontadeuteriohexacosane
CID 101036681
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
CID 131869393
trisodium;propanoate
CID 86625665
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosadeuteriodecan-1-ol
CID 101266014
uranium hexaacetate
CID 20541057
nonasodium;nonaacetate
CID 173443222
1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecadeuterioheptan-1-one
CID 71317205

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate?
The IUPAC name of sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate (CID 172990096) is sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate?
The InChIKey is LHYPLJGBYPAQAK-SRKCJUICSA-M. The full InChI is InChI=1S/C5H10O2.Na/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1/i1D3,2D2,3D2,4D2;.
What are the key properties of sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate?
sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate has a molecular weight of 133.17 g/mol, XLogP of -3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate is sourced from PubChem (CID 172990096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).