[3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate

C18H26O5 — CID 23276169

IUPAC[3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate
SMILESCCCCc1c(C2OC2C)oc(=O)c(CCCC)c1OC(C)=O
InChIInChI=1S/C18H26O5/c1-5-7-9-13-16(22-12(4)19)14(10-8-6-2)18(20)23-17(13)15-11(3)21-15/h11,15H,5-10H2,1-4H3
InChIKeyZBAXZDFEKYJLCW-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.71
Rot. Bonds8

About [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate

[3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate (PubChem CID 23276169) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate.

Molecular Properties

Compound Name[3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate
PubChem CID23276169
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate
SMILESCCCCc1c(C2OC2C)oc(=O)c(CCCC)c1OC(C)=O
InChIInChI=1S/C18H26O5/c1-5-7-9-13-16(22-12(4)19)14(10-8-6-2)18(20)23-17(13)15-11(3)21-15/h11,15H,5-10H2,1-4H3
InChIKeyZBAXZDFEKYJLCW-UHFFFAOYSA-N
XLogP3.71
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate?
The IUPAC name of [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate (CID 23276169) is [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate?
The canonical SMILES for [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate is CCCCc1c(C2OC2C)oc(=O)c(CCCC)c1OC(C)=O.
What is the InChIKey of [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate?
The InChIKey is ZBAXZDFEKYJLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-7-9-13-16(22-12(4)19)14(10-8-6-2)18(20)23-17(13)15-11(3)21-15/h11,15H,5-10H2,1-4H3.
What are the key properties of [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate?
[3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate has a molecular weight of 322.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibutyl-2-(3-methyloxiran-2-yl)-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 23276169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).