(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate

C11H18O7S — CID 142708137

IUPAC(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate
SMILESCC(=O)OOS(=O)(=O)COC(C)(C)C#CC(C)(C)O
InChIInChI=1S/C11H18O7S/c1-9(12)17-18-19(14,15)8-16-11(4,5)7-6-10(2,3)13/h13H,8H2,1-5H3
InChIKeyMYUFRHCCZWEJEZ-UHFFFAOYSA-N
MW294.32 g/mol
LogP0.34
Rot. Bonds5

About (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate

(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate (PubChem CID 142708137) has the molecular formula C11H18O7S and a molecular weight of 294.32 g/mol. Its IUPAC name is (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate.

Molecular Properties

Compound Name(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate
PubChem CID142708137
Molecular FormulaC11H18O7S
Molecular Weight294.32 g/mol
Exact Mass294.08
IUPAC Name(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate
SMILESCC(=O)OOS(=O)(=O)COC(C)(C)C#CC(C)(C)O
InChIInChI=1S/C11H18O7S/c1-9(12)17-18-19(14,15)8-16-11(4,5)7-6-10(2,3)13/h13H,8H2,1-5H3
InChIKeyMYUFRHCCZWEJEZ-UHFFFAOYSA-N
XLogP0.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methylpent-3-yn-2-yloxymethanol
CID 157063201
2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate
CID 142708103
ethoxysulfonyl ethaneperoxoate
CID 168748485
5-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-3-yn-2-ol
CID 102289994
(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate
CID 101177948
tert-butyl ethaneperoxoate;hexane
CID 175444597
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
pentan-2-ylsulfonyl ethaneperoxoate
CID 154179834
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;ethane
CID 91004145

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate?
The IUPAC name of (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate (CID 142708137) is (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate.
What is the SMILES notation for (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate?
The canonical SMILES for (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate is CC(=O)OOS(=O)(=O)COC(C)(C)C#CC(C)(C)O.
What is the InChIKey of (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate?
The InChIKey is MYUFRHCCZWEJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7S/c1-9(12)17-18-19(14,15)8-16-11(4,5)7-6-10(2,3)13/h13H,8H2,1-5H3.
What are the key properties of (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate?
(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate has a molecular weight of 294.32 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,5-dimethylhex-3-yn-2-yl)oxymethylsulfonyl ethaneperoxoate is sourced from PubChem (CID 142708137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).