4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate

C16H30O7S — CID 20812935

IUPAC4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate
SMILESCC(C)CC(C)OC(=O)CC(C)(C)CC(C)OC(=O)CSOOO
InChIInChI=1S/C16H30O7S/c1-11(2)7-12(3)20-14(17)9-16(5,6)8-13(4)21-15(18)10-24-23-22-19/h11-13,19H,7-10H2,1-6H3
InChIKeyAUQSTIFZHJIBBM-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.77
Rot. Bonds12

About 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate

4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate (PubChem CID 20812935) has the molecular formula C16H30O7S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate
PubChem CID20812935
Molecular FormulaC16H30O7S
Molecular Weight366.48 g/mol
Exact Mass366.17
IUPAC Name4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate
SMILESCC(C)CC(C)OC(=O)CC(C)(C)CC(C)OC(=O)CSOOO
InChIInChI=1S/C16H30O7S/c1-11(2)7-12(3)20-14(17)9-16(5,6)8-13(4)21-15(18)10-24-23-22-19/h11-13,19H,7-10H2,1-6H3
InChIKeyAUQSTIFZHJIBBM-UHFFFAOYSA-N
XLogP3.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
4-methylpentan-2-yl 2,4,4-trimethylpentanoate
CID 123586780
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate
CID 146262461
[(2R)-4-methylpentan-2-yl] 2-[[(2R)-2-methylbutanoyl]amino]acetate
CID 97025290
2-hydroperoxy-1-(trioxidanylsulfanyl)propane
CID 89072658
tert-butyl 3,3,5-trimethylhexaneperoxoate
CID 18963177
[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
[(2R)-4-hydroxy-4-methylpentan-2-yl] 4-methylpentanoate
CID 124738332
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate
CID 162512300

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate?
The IUPAC name of 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate (CID 20812935) is 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate.
What is the SMILES notation for 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate?
The canonical SMILES for 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate is CC(C)CC(C)OC(=O)CC(C)(C)CC(C)OC(=O)CSOOO.
What is the InChIKey of 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate?
The InChIKey is AUQSTIFZHJIBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S/c1-11(2)7-12(3)20-14(17)9-16(5,6)8-13(4)21-15(18)10-24-23-22-19/h11-13,19H,7-10H2,1-6H3.
What are the key properties of 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate?
4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate has a molecular weight of 366.48 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate is sourced from PubChem (CID 20812935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).