methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate

C19H32O6 — CID 5282890

IUPACmethyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate
SMILESCC/C=C/CC1C=CC(C(CCCCCCCC(=O)OC)OO)OO1
InChIInChI=1S/C19H32O6/c1-3-4-8-11-16-14-15-18(25-24-16)17(23-21)12-9-6-5-7-10-13-19(20)22-2/h4,8,14-18,21H,3,5-7,9-13H2,1-2H3/b8-4+
InChIKeyQYIHGBRMANIEFK-XBXARRHUSA-N
MW356.46 g/mol
LogP4.36
Rot. Bonds13

About methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate

methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate (PubChem CID 5282890) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate.

Molecular Properties

Compound Namemethyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate
PubChem CID5282890
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Namemethyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate
SMILESCC/C=C/CC1C=CC(C(CCCCCCCC(=O)OC)OO)OO1
InChIInChI=1S/C19H32O6/c1-3-4-8-11-16-14-15-18(25-24-16)17(23-21)12-9-6-5-7-10-13-19(20)22-2/h4,8,14-18,21H,3,5-7,9-13H2,1-2H3/b8-4+
InChIKeyQYIHGBRMANIEFK-XBXARRHUSA-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 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate?
The IUPAC name of methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate (CID 5282890) is methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate.
What is the SMILES notation for methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate?
The canonical SMILES for methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate is CC/C=C/CC1C=CC(C(CCCCCCCC(=O)OC)OO)OO1.
What is the InChIKey of methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate?
The InChIKey is QYIHGBRMANIEFK-XBXARRHUSA-N. The full InChI is InChI=1S/C19H32O6/c1-3-4-8-11-16-14-15-18(25-24-16)17(23-21)12-9-6-5-7-10-13-19(20)22-2/h4,8,14-18,21H,3,5-7,9-13H2,1-2H3/b8-4+.
What are the key properties of methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate?
methyl 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate 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 9-hydroperoxy-9-[6-[(E)-pent-2-enyl]-3,6-dihydro-1,2-dioxin-3-yl]nonanoate is sourced from PubChem (CID 5282890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).