3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid

C8H16O2 — CID 46215393

IUPAC3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid
SMILES[2H]C([2H])(C)C([2H])([2H])C(C(=O)O)C([2H])([2H])C([2H])([2H])C
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i3D2,4D2,5D2,6D2
InChIKeyNIJJYAXOARWZEE-SQUIKQQTSA-N
MW152.26 g/mol
LogP2.29
Rot. Bonds5

About 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid

3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid (PubChem CID 46215393) has the molecular formula C8H16O2 and a molecular weight of 152.26 g/mol. Its IUPAC name is 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid.

Molecular Properties

Compound Name3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid
PubChem CID46215393
Molecular FormulaC8H16O2
Molecular Weight152.26 g/mol
Exact Mass152.17
IUPAC Name3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid
SMILES[2H]C([2H])(C)C([2H])([2H])C(C(=O)O)C([2H])([2H])C([2H])([2H])C
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i3D2,4D2,5D2,6D2
InChIKeyNIJJYAXOARWZEE-SQUIKQQTSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid
CID 46832539
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2S)-2-amino-4,4-dideuteriopentanoic acid
CID 158119315
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
2-deuteriopropanoic acid;yttrium
CID 59959349
2-ethylpentanoic acid
CID 158993232
(2S)-2-ethylbutanedioic acid
CID 6997245
2-ethylpentanoic acid
CID 30020
disodium;hydride;hydron;bis(2-propylpentanoic acid)
CID 173312027

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid?
The IUPAC name of 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid (CID 46215393) is 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid.
What is the SMILES notation for 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid?
The canonical SMILES for 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid is [2H]C([2H])(C)C([2H])([2H])C(C(=O)O)C([2H])([2H])C([2H])([2H])C.
What is the InChIKey of 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid?
The InChIKey is NIJJYAXOARWZEE-SQUIKQQTSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i3D2,4D2,5D2,6D2.
What are the key properties of 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid?
3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid has a molecular weight of 152.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid is sourced from PubChem (CID 46215393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).