sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate

C6H11NaO2 — CID 90472108

IUPACsodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1/i1D3,2D2,3D2,4D2,5D2;
InChIKeyUDWXLZLRRVQONG-PRPJRVKYSA-M
MW149.21 g/mol
LogP-2.68
Rot. Bonds5

About sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate

sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate (PubChem CID 90472108) has the molecular formula C6H11NaO2 and a molecular weight of 149.21 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
PubChem CID90472108
Molecular FormulaC6H11NaO2
Molecular Weight149.21 g/mol
Exact Mass149.13
IUPAC Namesodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1/i1D3,2D2,3D2,4D2,5D2;
InChIKeyUDWXLZLRRVQONG-PRPJRVKYSA-M
XLogP-2.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.21
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 172990096
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 3,3,4,4,4-pentadeuteriobutanoate
CID 90470969
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
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
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one
CID 71751283
1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecadeuterioheptan-1-one
CID 71317205
[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-hydroxypropyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
CID 173002982
sodium 2-deuteriopropanoate
CID 23666812
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
oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate
CID 169441031

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
The IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate (CID 90472108) is sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
The InChIKey is UDWXLZLRRVQONG-PRPJRVKYSA-M. The full InChI is InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1/i1D3,2D2,3D2,4D2,5D2;.
What are the key properties of sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate has a molecular weight of 149.21 g/mol, XLogP of -2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate is sourced from PubChem (CID 90472108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).