5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid

C16H24O9 — CID 58454396

IUPAC5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCC(O)COOCC1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C16H24O9/c1-9(2)16(22)23-7-13(17)8-25-24-6-10-3-11(14(18)19)5-12(4-10)15(20)21/h10-13,17H,1,3-8H2,2H3,(H,18,19)(H,20,21)
InChIKeyLGYHVJAHNAGBRJ-UHFFFAOYSA-N
MW360.36 g/mol
LogP0.62
Rot. Bonds10

About 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid

5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid (PubChem CID 58454396) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid
PubChem CID58454396
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCC(O)COOCC1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C16H24O9/c1-9(2)16(22)23-7-13(17)8-25-24-6-10-3-11(14(18)19)5-12(4-10)15(20)21/h10-13,17H,1,3-8H2,2H3,(H,18,19)(H,20,21)
InChIKeyLGYHVJAHNAGBRJ-UHFFFAOYSA-N
XLogP0.62
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid (CID 58454396) is 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid is C=C(C)C(=O)OCC(O)COOCC1CC(C(=O)O)CC(C(=O)O)C1.
What is the InChIKey of 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid?
The InChIKey is LGYHVJAHNAGBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O9/c1-9(2)16(22)23-7-13(17)8-25-24-6-10-3-11(14(18)19)5-12(4-10)15(20)21/h10-13,17H,1,3-8H2,2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid?
5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid has a molecular weight of 360.36 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]peroxymethyl]cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 58454396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).