1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane

C8H16O4 — CID 21053352

IUPAC1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane
SMILESC=C(C)OCOCCCOOC
InChIInChI=1S/C8H16O4/c1-8(2)11-7-10-5-4-6-12-9-3/h1,4-7H2,2-3H3
InChIKeyNTKWSKDUPVUDCL-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.48
Rot. Bonds8

About 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane

1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane (PubChem CID 21053352) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane.

Molecular Properties

Compound Name1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane
PubChem CID21053352
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane
SMILESC=C(C)OCOCCCOOC
InChIInChI=1S/C8H16O4/c1-8(2)11-7-10-5-4-6-12-9-3/h1,4-7H2,2-3H3
InChIKeyNTKWSKDUPVUDCL-UHFFFAOYSA-N
XLogP1.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane?
The IUPAC name of 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane (CID 21053352) is 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane.
What is the SMILES notation for 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane?
The canonical SMILES for 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane is C=C(C)OCOCCCOOC.
What is the InChIKey of 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane?
The InChIKey is NTKWSKDUPVUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-8(2)11-7-10-5-4-6-12-9-3/h1,4-7H2,2-3H3.
What are the key properties of 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane?
1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane has a molecular weight of 176.21 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylperoxy-3-(prop-1-en-2-yloxymethoxy)propane is sourced from PubChem (CID 21053352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).