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

C18H28O5 — CID 23276182

IUPAC[3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate
SMILESCCCCc1c(CC(C)O)oc(=O)c(CCCC)c1OC(C)=O
InChIInChI=1S/C18H28O5/c1-5-7-9-14-16(11-12(3)19)23-18(21)15(10-8-6-2)17(14)22-13(4)20/h12,19H,5-11H2,1-4H3
InChIKeyOCFGJTQPYXEAAJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.17
Rot. Bonds9

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

[3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate (PubChem CID 23276182) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate.

Molecular Properties

Compound Name[3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate
PubChem CID23276182
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate
SMILESCCCCc1c(CC(C)O)oc(=O)c(CCCC)c1OC(C)=O
InChIInChI=1S/C18H28O5/c1-5-7-9-14-16(11-12(3)19)23-18(21)15(10-8-6-2)17(14)22-13(4)20/h12,19H,5-11H2,1-4H3
InChIKeyOCFGJTQPYXEAAJ-UHFFFAOYSA-N
XLogP3.17
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate?
The IUPAC name of [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate (CID 23276182) is [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate?
The canonical SMILES for [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate is CCCCc1c(CC(C)O)oc(=O)c(CCCC)c1OC(C)=O.
What is the InChIKey of [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate?
The InChIKey is OCFGJTQPYXEAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-5-7-9-14-16(11-12(3)19)23-18(21)15(10-8-6-2)17(14)22-13(4)20/h12,19H,5-11H2,1-4H3.
What are the key properties of [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate?
[3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 23276182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).