2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid

C6H12O3 — CID 71309827

IUPAC2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/i1D2,2D2,3D2,4D2,5D2
InChIKeyIWHLYPDWHHPVAA-YXALHFAPSA-N
MW142.22 g/mol
LogP0.62
Rot. Bonds5

About 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid

2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid (PubChem CID 71309827) has the molecular formula C6H12O3 and a molecular weight of 142.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
PubChem CID71309827
Molecular FormulaC6H12O3
Molecular Weight142.22 g/mol
Exact Mass142.14
IUPAC Name2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/i1D2,2D2,3D2,4D2,5D2
InChIKeyIWHLYPDWHHPVAA-YXALHFAPSA-N
XLogP0.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
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
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
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
CID 131878087
CID 131878087
2,2-dideuteriobutanedioic acid
CID 87143155
2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid
CID 135037925
2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
CID 59142288
2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid
CID 87379327

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid (CID 71309827) is 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid is [2H]C([2H])(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid?
The InChIKey is IWHLYPDWHHPVAA-YXALHFAPSA-N. The full InChI is InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/i1D2,2D2,3D2,4D2,5D2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid?
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid has a molecular weight of 142.22 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid is sourced from PubChem (CID 71309827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).