2-oxopropyl 5-oxohexanoate

C9H14O4 — CID 57068069

IUPAC2-oxopropyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCC(C)=O
InChIInChI=1S/C9H14O4/c1-7(10)4-3-5-9(12)13-6-8(2)11/h3-6H2,1-2H3
InChIKeyLXAKUIGTTWELOL-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.88
Rot. Bonds6

About 2-oxopropyl 5-oxohexanoate

2-oxopropyl 5-oxohexanoate (PubChem CID 57068069) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-oxopropyl 5-oxohexanoate.

Molecular Properties

Compound Name2-oxopropyl 5-oxohexanoate
PubChem CID57068069
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-oxopropyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCC(C)=O
InChIInChI=1S/C9H14O4/c1-7(10)4-3-5-9(12)13-6-8(2)11/h3-6H2,1-2H3
InChIKeyLXAKUIGTTWELOL-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 5-oxohexanoate?
The IUPAC name of 2-oxopropyl 5-oxohexanoate (CID 57068069) is 2-oxopropyl 5-oxohexanoate.
What is the SMILES notation for 2-oxopropyl 5-oxohexanoate?
The canonical SMILES for 2-oxopropyl 5-oxohexanoate is CC(=O)CCCC(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 5-oxohexanoate?
The InChIKey is LXAKUIGTTWELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(10)4-3-5-9(12)13-6-8(2)11/h3-6H2,1-2H3.
What are the key properties of 2-oxopropyl 5-oxohexanoate?
2-oxopropyl 5-oxohexanoate has a molecular weight of 186.21 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 5-oxohexanoate is sourced from PubChem (CID 57068069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).