1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate

C13H22O5 — CID 91708797

IUPAC1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate
SMILESCC(=O)C(C)OC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C13H22O5/c1-9(2)8-17-12(15)6-5-7-13(16)18-11(4)10(3)14/h9,11H,5-8H2,1-4H3
InChIKeyQYJTZJKDGFPZIV-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.88
Rot. Bonds8

About 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate

1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate (PubChem CID 91708797) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate
PubChem CID91708797
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate
SMILESCC(=O)C(C)OC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C13H22O5/c1-9(2)8-17-12(15)6-5-7-13(16)18-11(4)10(3)14/h9,11H,5-8H2,1-4H3
InChIKeyQYJTZJKDGFPZIV-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate (CID 91708797) is 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate is CC(=O)C(C)OC(=O)CCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate?
The InChIKey is QYJTZJKDGFPZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)8-17-12(15)6-5-7-13(16)18-11(4)10(3)14/h9,11H,5-8H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate?
1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 5-O-(3-oxobutan-2-yl) pentanedioate is sourced from PubChem (CID 91708797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).