[2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate

C10H16O4 — CID 141028707

IUPAC[2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(C)C1=CCCOO1
InChIInChI=1S/C10H16O4/c1-8(11)12-7-10(2,3)9-5-4-6-13-14-9/h5H,4,6-7H2,1-3H3
InChIKeyIHGXNPKIGAIWJM-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.81
Rot. Bonds3

About [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate

[2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate (PubChem CID 141028707) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate
PubChem CID141028707
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(C)C1=CCCOO1
InChIInChI=1S/C10H16O4/c1-8(11)12-7-10(2,3)9-5-4-6-13-14-9/h5H,4,6-7H2,1-3H3
InChIKeyIHGXNPKIGAIWJM-UHFFFAOYSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate?
The IUPAC name of [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate (CID 141028707) is [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate.
What is the SMILES notation for [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate?
The canonical SMILES for [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate is CC(=O)OCC(C)(C)C1=CCCOO1.
What is the InChIKey of [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate?
The InChIKey is IHGXNPKIGAIWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-8(11)12-7-10(2,3)9-5-4-6-13-14-9/h5H,4,6-7H2,1-3H3.
What are the key properties of [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate?
[2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate has a molecular weight of 200.23 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1,2-dioxin-6-yl)-2-methylpropyl] acetate is sourced from PubChem (CID 141028707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).