[3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate

C18H26O5 — CID 23276168

IUPAC[3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate
SMILESCCCCc1c(CC(C)=O)oc(=O)c(CCCC)c1OC(C)=O
InChIInChI=1S/C18H26O5/c1-5-7-9-14-16(11-12(3)19)23-18(21)15(10-8-6-2)17(14)22-13(4)20/h5-11H2,1-4H3
InChIKeyGEYVFPSDEOHGFI-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.38
Rot. Bonds9

About [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate

[3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate (PubChem CID 23276168) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate.

Molecular Properties

Compound Name[3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate
PubChem CID23276168
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate
SMILESCCCCc1c(CC(C)=O)oc(=O)c(CCCC)c1OC(C)=O
InChIInChI=1S/C18H26O5/c1-5-7-9-14-16(11-12(3)19)23-18(21)15(10-8-6-2)17(14)22-13(4)20/h5-11H2,1-4H3
InChIKeyGEYVFPSDEOHGFI-UHFFFAOYSA-N
XLogP3.38
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate?
The IUPAC name of [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate (CID 23276168) is [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate.
What is the SMILES notation for [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate?
The canonical SMILES for [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate is CCCCc1c(CC(C)=O)oc(=O)c(CCCC)c1OC(C)=O.
What is the InChIKey of [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate?
The InChIKey is GEYVFPSDEOHGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-7-9-14-16(11-12(3)19)23-18(21)15(10-8-6-2)17(14)22-13(4)20/h5-11H2,1-4H3.
What are the key properties of [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate?
[3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate has a molecular weight of 322.40 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate is sourced from PubChem (CID 23276168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).