4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid

C21H32O4S2 — CID 141186655

IUPAC4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCSCCCSCCC(C)(C)C(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4S2/c1-20(2,18(22)23)11-15-26-13-8-14-27-16-12-21(3,4)19(24)25-17-9-6-5-7-10-17/h5-7,9-10H,8,11-16H2,1-4H3,(H,22,23)
InChIKeyWOVIGYAIXVAMAT-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.37
Rot. Bonds13

About 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid

4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid (PubChem CID 141186655) has the molecular formula C21H32O4S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
PubChem CID141186655
Molecular FormulaC21H32O4S2
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Name4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCSCCCSCCC(C)(C)C(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4S2/c1-20(2,18(22)23)11-15-26-13-8-14-27-16-12-21(3,4)19(24)25-17-9-6-5-7-10-17/h5-7,9-10H,8,11-16H2,1-4H3,(H,22,23)
InChIKeyWOVIGYAIXVAMAT-UHFFFAOYSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
CID 141186602
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
2,5-diamino-2-phenoxycarbonylpentanoic acid
CID 139650868
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
CID 18752815
phenyl 5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentanoate
CID 143527761
phenyl 2-amino-2-methylpropanoate
CID 22002021
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
CID 118334741
4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
CID 65252904
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid (CID 141186655) is 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid is CC(C)(CCSCCCSCCC(C)(C)C(=O)Oc1ccccc1)C(=O)O.
What is the InChIKey of 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid?
The InChIKey is WOVIGYAIXVAMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S2/c1-20(2,18(22)23)11-15-26-13-8-14-27-16-12-21(3,4)19(24)25-17-9-6-5-7-10-17/h5-7,9-10H,8,11-16H2,1-4H3,(H,22,23).
What are the key properties of 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid?
4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid has a molecular weight of 412.62 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 141186655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).