methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate

C8H16O6 — CID 23399208

IUPACmethyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
SMILESCOC(=O)C(CC(O)(O)OO)C(C)C
InChIInChI=1S/C8H16O6/c1-5(2)6(7(9)13-3)4-8(10,11)14-12/h5-6,10-12H,4H2,1-3H3
InChIKeyAMOWMDXUWBSAGL-UHFFFAOYSA-N
MW208.21 g/mol
LogP-0.05
Rot. Bonds5

About methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate

methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate (PubChem CID 23399208) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
PubChem CID23399208
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Namemethyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
SMILESCOC(=O)C(CC(O)(O)OO)C(C)C
InChIInChI=1S/C8H16O6/c1-5(2)6(7(9)13-3)4-8(10,11)14-12/h5-6,10-12H,4H2,1-3H3
InChIKeyAMOWMDXUWBSAGL-UHFFFAOYSA-N
XLogP-0.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate?
The IUPAC name of methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate (CID 23399208) is methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate is COC(=O)C(CC(O)(O)OO)C(C)C.
What is the InChIKey of methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate?
The InChIKey is AMOWMDXUWBSAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O6/c1-5(2)6(7(9)13-3)4-8(10,11)14-12/h5-6,10-12H,4H2,1-3H3.
What are the key properties of methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate?
methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate has a molecular weight of 208.21 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate is sourced from PubChem (CID 23399208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).