methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate

C19H32O6 — CID 5282891

IUPACmethyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate
SMILESCCC(OO)C1C=CC(C/C=C/CCCCCCCC(=O)OC)OO1
InChIInChI=1S/C19H32O6/c1-3-17(23-21)18-15-14-16(24-25-18)12-10-8-6-4-5-7-9-11-13-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+
InChIKeyNEFBFYIAKJRRAE-CSKARUKUSA-N
MW356.46 g/mol
LogP4.36
Rot. Bonds13

About methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate

methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate (PubChem CID 5282891) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate
PubChem CID5282891
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Namemethyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate
SMILESCCC(OO)C1C=CC(C/C=C/CCCCCCCC(=O)OC)OO1
InChIInChI=1S/C19H32O6/c1-3-17(23-21)18-15-14-16(24-25-18)12-10-8-6-4-5-7-9-11-13-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+
InChIKeyNEFBFYIAKJRRAE-CSKARUKUSA-N
XLogP4.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate?
The IUPAC name of methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate (CID 5282891) is methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate.
What is the SMILES notation for methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate?
The canonical SMILES for methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate is CCC(OO)C1C=CC(C/C=C/CCCCCCCC(=O)OC)OO1.
What is the InChIKey of methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate?
The InChIKey is NEFBFYIAKJRRAE-CSKARUKUSA-N. The full InChI is InChI=1S/C19H32O6/c1-3-17(23-21)18-15-14-16(24-25-18)12-10-8-6-4-5-7-9-11-13-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate?
methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate has a molecular weight of 356.46 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate is sourced from PubChem (CID 5282891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).