[3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate

C13H24O5 — CID 171727460

IUPAC[3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate
SMILESCOCCC(=O)C(C)(C)OCC(C)COC(C)=O
InChIInChI=1S/C13H24O5/c1-10(8-17-11(2)14)9-18-13(3,4)12(15)6-7-16-5/h10H,6-9H2,1-5H3
InChIKeyAQNCATFEWAARBJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.59
Rot. Bonds9

About [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate

[3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate (PubChem CID 171727460) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate
PubChem CID171727460
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name[3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate
SMILESCOCCC(=O)C(C)(C)OCC(C)COC(C)=O
InChIInChI=1S/C13H24O5/c1-10(8-17-11(2)14)9-18-13(3,4)12(15)6-7-16-5/h10H,6-9H2,1-5H3
InChIKeyAQNCATFEWAARBJ-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate?
The IUPAC name of [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate (CID 171727460) is [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate.
What is the SMILES notation for [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate?
The canonical SMILES for [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate is COCCC(=O)C(C)(C)OCC(C)COC(C)=O.
What is the InChIKey of [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate?
The InChIKey is AQNCATFEWAARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-10(8-17-11(2)14)9-18-13(3,4)12(15)6-7-16-5/h10H,6-9H2,1-5H3.
What are the key properties of [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate?
[3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate has a molecular weight of 260.33 g/mol, XLogP of 1.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methoxy-2-methyl-3-oxopentan-2-yl)oxy-2-methylpropyl] acetate is sourced from PubChem (CID 171727460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).