2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid

C4H7ClO3 — CID 10630616

IUPAC2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid
SMILES[2H]C([2H])([2H])C(O)(C(=O)O)C([2H])([2H])Cl
InChIInChI=1S/C4H7ClO3/c1-4(8,2-5)3(6)7/h8H,2H2,1H3,(H,6,7)/i1D3,2D2
InChIKeyNFSVYGUHJOOEJQ-ZBJDZAJPSA-N
MW143.58 g/mol
LogP0.06
Rot. Bonds3

About 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid

2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid (PubChem CID 10630616) has the molecular formula C4H7ClO3 and a molecular weight of 143.58 g/mol. Its IUPAC name is 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid
PubChem CID10630616
Molecular FormulaC4H7ClO3
Molecular Weight143.58 g/mol
Exact Mass143.04
IUPAC Name2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid
SMILES[2H]C([2H])([2H])C(O)(C(=O)O)C([2H])([2H])Cl
InChIInChI=1S/C4H7ClO3/c1-4(8,2-5)3(6)7/h8H,2H2,1H3,(H,6,7)/i1D3,2D2
InChIKeyNFSVYGUHJOOEJQ-ZBJDZAJPSA-N
XLogP0.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.58
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid
CID 10486812
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
8-chloro-2,2-dimethyloctanoic acid
CID 88681870
chloromethane;11-chloroundecanoic acid
CID 162366476
(2S)-3-(dimethylamino)-2-hydroxy-2-methylpropanoic acid
CID 55302369
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
CID 97161827
(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid
CID 45479582
2-hydroxy-2-methylbutanoic acid;propan-2-ol
CID 87318263

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid?
The IUPAC name of 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid (CID 10630616) is 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid?
The canonical SMILES for 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid is [2H]C([2H])([2H])C(O)(C(=O)O)C([2H])([2H])Cl.
What is the InChIKey of 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid?
The InChIKey is NFSVYGUHJOOEJQ-ZBJDZAJPSA-N. The full InChI is InChI=1S/C4H7ClO3/c1-4(8,2-5)3(6)7/h8H,2H2,1H3,(H,6,7)/i1D3,2D2.
What are the key properties of 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid?
2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid has a molecular weight of 143.58 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid is sourced from PubChem (CID 10630616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).