diethyl pentanedioate

C9H16O4 — CID 13163

IUPACdiethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
InChIKeyOUWSNHWQZPEFEX-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds6

About diethyl pentanedioate

diethyl pentanedioate (PubChem CID 13163) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is diethyl pentanedioate.

Molecular Properties

Compound Namediethyl pentanedioate
PubChem CID13163
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namediethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
InChIKeyOUWSNHWQZPEFEX-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl pentanedioate?
The IUPAC name of diethyl pentanedioate (CID 13163) is diethyl pentanedioate.
What is the SMILES notation for diethyl pentanedioate?
The canonical SMILES for diethyl pentanedioate is CCOC(=O)CCCC(=O)OCC.
What is the InChIKey of diethyl pentanedioate?
The InChIKey is OUWSNHWQZPEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3.
What are the key properties of diethyl pentanedioate?
diethyl pentanedioate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl pentanedioate is sourced from PubChem (CID 13163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).