5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid

C14H28O4S — CID 22743191

IUPAC5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSCCCC(C)(C)C(=O)O)COO
InChIInChI=1S/C14H28O4S/c1-13(2,11-18-17)7-5-9-19-10-6-8-14(3,4)12(15)16/h17H,5-11H2,1-4H3,(H,15,16)
InChIKeyQGWQKFFTCVVEIJ-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.91
Rot. Bonds11

About 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid

5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid (PubChem CID 22743191) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
PubChem CID22743191
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSCCCC(C)(C)C(=O)O)COO
InChIInChI=1S/C14H28O4S/c1-13(2,11-18-17)7-5-9-19-10-6-8-14(3,4)12(15)16/h17H,5-11H2,1-4H3,(H,15,16)
InChIKeyQGWQKFFTCVVEIJ-UHFFFAOYSA-N
XLogP3.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
CID 65252904
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane
CID 159071164
8-chloro-2,2-dimethyloctanoic acid
CID 88681870
8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
CID 59984690
4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
CID 141186655
azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714509
6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
CID 141186602
5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid
CID 22151564

Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid (CID 22743191) is 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid is CC(C)(CCCSCCCC(C)(C)C(=O)O)COO.
What is the InChIKey of 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid?
The InChIKey is QGWQKFFTCVVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S/c1-13(2,11-18-17)7-5-9-19-10-6-8-14(3,4)12(15)16/h17H,5-11H2,1-4H3,(H,15,16).
What are the key properties of 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid?
5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid has a molecular weight of 292.44 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid is sourced from PubChem (CID 22743191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).