2,2,4,4-tetradeuteriopentanoic acid

C5H10O2 — CID 89368666

IUPAC2,2,4,4-tetradeuteriopentanoic acid
SMILES[2H]C([2H])(C)CC([2H])([2H])C(=O)O
InChIInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i2D2,4D2
InChIKeyNQPDZGIKBAWPEJ-BYUTVXSXSA-N
MW106.16 g/mol
LogP1.26
Rot. Bonds3

About 2,2,4,4-tetradeuteriopentanoic acid

2,2,4,4-tetradeuteriopentanoic acid (PubChem CID 89368666) has the molecular formula C5H10O2 and a molecular weight of 106.16 g/mol. Its IUPAC name is 2,2,4,4-tetradeuteriopentanoic acid.

Molecular Properties

Compound Name2,2,4,4-tetradeuteriopentanoic acid
PubChem CID89368666
Molecular FormulaC5H10O2
Molecular Weight106.16 g/mol
Exact Mass106.09
IUPAC Name2,2,4,4-tetradeuteriopentanoic acid
SMILES[2H]C([2H])(C)CC([2H])([2H])C(=O)O
InChIInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i2D2,4D2
InChIKeyNQPDZGIKBAWPEJ-BYUTVXSXSA-N
XLogP1.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2-deuteriopropanoic acid;yttrium
CID 59959349
2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2-dideuterio-4-trimethoxysilylbutanoic acid
CID 175956620
butanoic acid;bis(2,2-dideuteriobutanoic acid)
CID 163500105
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
(Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid
CID 162681592
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
CID 46243937
(2R,3R)-2,3-dideuterioheptanoic acid
CID 11073457

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetradeuteriopentanoic acid?
The IUPAC name of 2,2,4,4-tetradeuteriopentanoic acid (CID 89368666) is 2,2,4,4-tetradeuteriopentanoic acid.
What is the SMILES notation for 2,2,4,4-tetradeuteriopentanoic acid?
The canonical SMILES for 2,2,4,4-tetradeuteriopentanoic acid is [2H]C([2H])(C)CC([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,4,4-tetradeuteriopentanoic acid?
The InChIKey is NQPDZGIKBAWPEJ-BYUTVXSXSA-N. The full InChI is InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i2D2,4D2.
What are the key properties of 2,2,4,4-tetradeuteriopentanoic acid?
2,2,4,4-tetradeuteriopentanoic acid has a molecular weight of 106.16 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetradeuteriopentanoic acid is sourced from PubChem (CID 89368666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).