methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate

C5H10O3 — CID 89368745

IUPACmethyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate
SMILES[2H]C([2H])(O)C([2H])([2H])CC(=O)OC
InChIInChI=1S/C5H10O3/c1-8-5(7)3-2-4-6/h6H,2-4H2,1H3/i2D2,4D2
InChIKeyJUYVXCGKMCYNBN-BYUTVXSXSA-N
MW122.16 g/mol
LogP-0.07
Rot. Bonds3

About methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate

methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate (PubChem CID 89368745) has the molecular formula C5H10O3 and a molecular weight of 122.16 g/mol. Its IUPAC name is methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate
PubChem CID89368745
Molecular FormulaC5H10O3
Molecular Weight122.16 g/mol
Exact Mass122.09
IUPAC Namemethyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate
SMILES[2H]C([2H])(O)C([2H])([2H])CC(=O)OC
InChIInChI=1S/C5H10O3/c1-8-5(7)3-2-4-6/h6H,2-4H2,1H3/i2D2,4D2
InChIKeyJUYVXCGKMCYNBN-BYUTVXSXSA-N
XLogP-0.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.16
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methane;methyl 3-hydroxypropanoate
CID 165023436
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
methyl 13,13,14,14-tetradeuteriohexadecanoate
CID 71480096
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl butanoate;tetrahydrochloride
CID 173289582
dimethyl hexanedioate;molecular hydrogen
CID 173272620
chromium;methyl butanoate
CID 174781983
CID 59259624
CID 59259624

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate?
The IUPAC name of methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate (CID 89368745) is methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate.
What is the SMILES notation for methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate?
The canonical SMILES for methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate is [2H]C([2H])(O)C([2H])([2H])CC(=O)OC.
What is the InChIKey of methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate?
The InChIKey is JUYVXCGKMCYNBN-BYUTVXSXSA-N. The full InChI is InChI=1S/C5H10O3/c1-8-5(7)3-2-4-6/h6H,2-4H2,1H3/i2D2,4D2.
What are the key properties of methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate?
methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate has a molecular weight of 122.16 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate is sourced from PubChem (CID 89368745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).