2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid

C7H12O3 — CID 132990720

IUPAC2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2
InChIKeyIZOQMUVIDMLRDC-GILSBCIXSA-N
MW155.24 g/mol
LogP1.22
Rot. Bonds6

About 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid

2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid (PubChem CID 132990720) has the molecular formula C7H12O3 and a molecular weight of 155.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
PubChem CID132990720
Molecular FormulaC7H12O3
Molecular Weight155.24 g/mol
Exact Mass155.15
IUPAC Name2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2
InChIKeyIZOQMUVIDMLRDC-GILSBCIXSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
CID 131878087
CID 131878087
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
CID 71309827
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one
CID 11789256
2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid
CID 87379327
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
CID 46243937
6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one
CID 58172383
2,2-dideuteriobutanedioic acid
CID 87143155

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid (CID 132990720) is 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid is [2H]C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid?
The InChIKey is IZOQMUVIDMLRDC-GILSBCIXSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2.
What are the key properties of 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid?
2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid has a molecular weight of 155.24 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid is sourced from PubChem (CID 132990720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).