methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate

C23H36O8 — CID 88696830

IUPACmethyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate
SMILESCOOC(=O)CCCC(C)(C)c1cc(OC)c(C(C)(C)CCCC(=O)OOC)cc1O
InChIInChI=1S/C23H36O8/c1-22(2,12-8-10-20(25)30-28-6)16-15-19(27-5)17(14-18(16)24)23(3,4)13-9-11-21(26)31-29-7/h14-15,24H,8-13H2,1-7H3
InChIKeyKZZSNAXSBLWWAN-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.51
Rot. Bonds13

About methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate

methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate (PubChem CID 88696830) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate.

Molecular Properties

Compound Namemethyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate
PubChem CID88696830
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Namemethyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate
SMILESCOOC(=O)CCCC(C)(C)c1cc(OC)c(C(C)(C)CCCC(=O)OOC)cc1O
InChIInChI=1S/C23H36O8/c1-22(2,12-8-10-20(25)30-28-6)16-15-19(27-5)17(14-18(16)24)23(3,4)13-9-11-21(26)31-29-7/h14-15,24H,8-13H2,1-7H3
InChIKeyKZZSNAXSBLWWAN-UHFFFAOYSA-N
XLogP4.51
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate?
The IUPAC name of methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate (CID 88696830) is methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate.
What is the SMILES notation for methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate?
The canonical SMILES for methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate is COOC(=O)CCCC(C)(C)c1cc(OC)c(C(C)(C)CCCC(=O)OOC)cc1O.
What is the InChIKey of methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate?
The InChIKey is KZZSNAXSBLWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O8/c1-22(2,12-8-10-20(25)30-28-6)16-15-19(27-5)17(14-18(16)24)23(3,4)13-9-11-21(26)31-29-7/h14-15,24H,8-13H2,1-7H3.
What are the key properties of methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate?
methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate has a molecular weight of 440.53 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate is sourced from PubChem (CID 88696830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).