4-benzylselanyl-3,3-dimethylbutanoic acid

C13H18O2Se — CID 561464

IUPAC4-benzylselanyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C[Se]Cc1ccccc1)CC(=O)O
InChIInChI=1S/C13H18O2Se/c1-13(2,8-12(14)15)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,15)
InChIKeyGUPYSGHKGXMUKC-UHFFFAOYSA-N
MW285.24 g/mol
LogP2.81
Rot. Bonds6

About 4-benzylselanyl-3,3-dimethylbutanoic acid

4-benzylselanyl-3,3-dimethylbutanoic acid (PubChem CID 561464) has the molecular formula C13H18O2Se and a molecular weight of 285.24 g/mol. Its IUPAC name is 4-benzylselanyl-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-benzylselanyl-3,3-dimethylbutanoic acid
PubChem CID561464
Molecular FormulaC13H18O2Se
Molecular Weight285.24 g/mol
Exact Mass286.05
IUPAC Name4-benzylselanyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C[Se]Cc1ccccc1)CC(=O)O
InChIInChI=1S/C13H18O2Se/c1-13(2,8-12(14)15)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,15)
InChIKeyGUPYSGHKGXMUKC-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
5-benzylselanylpentanoic acid
CID 14962398
4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid
CID 54093655
3-(benzylsulfonylamino)-3-methylbutanoic acid
CID 64700945
potassium 2-benzylselanylacetate
CID 23697851
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene
CID 4054244
5-(2-ethylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004431
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
CID 22574508

Frequently Asked Questions

What is the IUPAC name of 4-benzylselanyl-3,3-dimethylbutanoic acid?
The IUPAC name of 4-benzylselanyl-3,3-dimethylbutanoic acid (CID 561464) is 4-benzylselanyl-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-benzylselanyl-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-benzylselanyl-3,3-dimethylbutanoic acid is CC(C)(C[Se]Cc1ccccc1)CC(=O)O.
What is the InChIKey of 4-benzylselanyl-3,3-dimethylbutanoic acid?
The InChIKey is GUPYSGHKGXMUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2Se/c1-13(2,8-12(14)15)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,15).
What are the key properties of 4-benzylselanyl-3,3-dimethylbutanoic acid?
4-benzylselanyl-3,3-dimethylbutanoic acid has a molecular weight of 285.24 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylselanyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 561464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).