2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid

C9H10O2 — CID 12008841

IUPAC2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid
SMILES[2H]c1cccc(C([2H])C([2H])C(=O)O)c1
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i2D,6D,7D
InChIKeyXMIIGOLPHOKFCH-COJKPNSOSA-N
MW153.20 g/mol
LogP1.70
Rot. Bonds3

About 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid

2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid (PubChem CID 12008841) has the molecular formula C9H10O2 and a molecular weight of 153.20 g/mol. Its IUPAC name is 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid.

Molecular Properties

Compound Name2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid
PubChem CID12008841
Molecular FormulaC9H10O2
Molecular Weight153.20 g/mol
Exact Mass153.09
IUPAC Name2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid
SMILES[2H]c1cccc(C([2H])C([2H])C(=O)O)c1
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i2D,6D,7D
InChIKeyXMIIGOLPHOKFCH-COJKPNSOSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 174887955
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copper 2-phenylacetic acid
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2-phenylacetic acid;silver
CID 50912513
1,1-dideuterio-2-phenyl(113C)ethanol
CID 10419181
tris(2-phenylacetic acid);rhodium
CID 11168112
(2-carboxy-2-deuterioethyl)-triphenylphosphanium
CID 139243686
2,2-dideuterio-1,3-diphenylpropan-1-one
CID 23727371
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
2-[(1,1-dideuterio-2-phenylethyl)amino]acetamide
CID 22841823
carbonic acid;3-phenylpropanamide
CID 174965682
(2R)-2-deuterio-1,2-diphenylethanone
CID 138962790

Frequently Asked Questions

What is the IUPAC name of 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid?
The IUPAC name of 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid (CID 12008841) is 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid.
What is the SMILES notation for 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid?
The canonical SMILES for 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid is [2H]c1cccc(C([2H])C([2H])C(=O)O)c1.
What is the InChIKey of 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid?
The InChIKey is XMIIGOLPHOKFCH-COJKPNSOSA-N. The full InChI is InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i2D,6D,7D.
What are the key properties of 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid?
2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid has a molecular weight of 153.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid is sourced from PubChem (CID 12008841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).