2,2,3,3,4,4-hexadeuteriopentanedioic acid

C5H8O4 — CID 56845854

IUPAC2,2,3,3,4,4-hexadeuteriopentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/i1D2,2D2,3D2
InChIKeyJFCQEDHGNNZCLN-NMFSSPJFSA-N
MW138.15 g/mol
LogP0.33
Rot. Bonds4

About 2,2,3,3,4,4-hexadeuteriopentanedioic acid

2,2,3,3,4,4-hexadeuteriopentanedioic acid (PubChem CID 56845854) has the molecular formula C5H8O4 and a molecular weight of 138.15 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexadeuteriopentanedioic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexadeuteriopentanedioic acid
PubChem CID56845854
Molecular FormulaC5H8O4
Molecular Weight138.15 g/mol
Exact Mass138.08
IUPAC Name2,2,3,3,4,4-hexadeuteriopentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/i1D2,2D2,3D2
InChIKeyJFCQEDHGNNZCLN-NMFSSPJFSA-N
XLogP0.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.15
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
CID 71309827
6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
CID 46243937
2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
CID 132990720
2,2-dideuteriobutanedioic acid
CID 87143155
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
2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid
CID 87379327
2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid
CID 135037925
2,2,4,4-tetradeuteriopentanoic acid
CID 89368666

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexadeuteriopentanedioic acid?
The IUPAC name of 2,2,3,3,4,4-hexadeuteriopentanedioic acid (CID 56845854) is 2,2,3,3,4,4-hexadeuteriopentanedioic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexadeuteriopentanedioic acid?
The canonical SMILES for 2,2,3,3,4,4-hexadeuteriopentanedioic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexadeuteriopentanedioic acid?
The InChIKey is JFCQEDHGNNZCLN-NMFSSPJFSA-N. The full InChI is InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/i1D2,2D2,3D2.
What are the key properties of 2,2,3,3,4,4-hexadeuteriopentanedioic acid?
2,2,3,3,4,4-hexadeuteriopentanedioic acid has a molecular weight of 138.15 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexadeuteriopentanedioic acid is sourced from PubChem (CID 56845854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).