4-Methylpentanoic acid-D11

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CAS Number

344298-98-2

Purity

95%

Smiles

OC(C([2H])([2H])C([2H])([2H])C(C([2H])([2H])[2H])([2H])C([2H])([2H])[2H])=O

Chemical Information

4-Methylpentanoic-d11 Acid

CAS Number	344298-98-2
PubChem CID	57608845
IUPAC Name	2,2,3,3,4,5,5,5-octadeuterio-4-(trideuteriomethyl)pentanoic acid
Molecular Formula	C6H12O2
Molecular Weight	127.23
XLogP	1.4
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	8
Formal Charge	0
Complexity	76

SMILES

[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C(=O)O

InChI

InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/i1D3,2D3,3D2,4D2,5D

InChIKey

FGKJLKRYENPLQH-KUXNVAAFSA-N

Chemical Structure

2D Structure

CAS: 344298-98-2

CID: 57608845

Formula: C6H12O2

MW: 127.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.23
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	127.152773827
Monoisotopic Mass	127.152773827
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	76.6
Isotope Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP19266	4-Methylpentanoic acid
OR40421-01	4-Methylpentanoic acid
DE2104	4-Methylpentanoic acid-D12
OR92444-01	4-Amino-4-methylpentanoic acid
OR323129	4-Mercapto-4-methylpentanoic acid
OR1001695	4-Methoxy-4-methylpentanoic acid
PC109979	4-Fluoro-4-methylpentanoic acid
PC9373	2- (4-Fluorobenzenesulphamido) -4-methylpentanoic acid
OR53210	4-amino-4-methylpentanoic acid hydrochloride
DE2130	4-Phenylbutyric acid-D11

Catalog	Name
HY-W015882S1-01	4-Methylpentanoic acid-d11
TMIJ-0049-01	4-Methylpentanoic-d11 acid
AAA10543	3-Methylpentanoic-d11 acid
T19138-01	4-Methylpentanoic acid
HY-W015882R-01	4-Methylpentanoic acid (Standard)
REA28757	4-Methylpentanoic-d12 acid
HY-W015882S-01	4-Methylpentanoic acid-d12
M24450-01	4-Methylpentanoic acid 98%
HY-A0281S-01	4-Phenylbutyric acid-d11
TRC-H947700-50MG	3-Hydroxy-4-methylpentanoic Acid