dibutan-2-yl pentanedioate

C13H24O4 — CID 575283

IUPACdibutan-2-yl pentanedioate
SMILESCCC(C)OC(=O)CCCC(=O)OC(C)CC
InChIInChI=1S/C13H24O4/c1-5-10(3)16-12(14)8-7-9-13(15)17-11(4)6-2/h10-11H,5-9H2,1-4H3
InChIKeyAMDIGSIYWJDTQZ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.84
Rot. Bonds8

About dibutan-2-yl pentanedioate

dibutan-2-yl pentanedioate (PubChem CID 575283) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dibutan-2-yl pentanedioate.

Molecular Properties

Compound Namedibutan-2-yl pentanedioate
PubChem CID575283
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedibutan-2-yl pentanedioate
SMILESCCC(C)OC(=O)CCCC(=O)OC(C)CC
InChIInChI=1S/C13H24O4/c1-5-10(3)16-12(14)8-7-9-13(15)17-11(4)6-2/h10-11H,5-9H2,1-4H3
InChIKeyAMDIGSIYWJDTQZ-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl pentanedioate?
The IUPAC name of dibutan-2-yl pentanedioate (CID 575283) is dibutan-2-yl pentanedioate.
What is the SMILES notation for dibutan-2-yl pentanedioate?
The canonical SMILES for dibutan-2-yl pentanedioate is CCC(C)OC(=O)CCCC(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl pentanedioate?
The InChIKey is AMDIGSIYWJDTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-10(3)16-12(14)8-7-9-13(15)17-11(4)6-2/h10-11H,5-9H2,1-4H3.
What are the key properties of dibutan-2-yl pentanedioate?
dibutan-2-yl pentanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl pentanedioate is sourced from PubChem (CID 575283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).