dibutan-2-yl 2-methylbutanedioate

C13H24O4 — CID 575332

IUPACdibutan-2-yl 2-methylbutanedioate
SMILESCCC(C)OC(=O)CC(C)C(=O)OC(C)CC
InChIInChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3
InChIKeyYJJLDYAUGTVVPM-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds7

About dibutan-2-yl 2-methylbutanedioate

dibutan-2-yl 2-methylbutanedioate (PubChem CID 575332) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dibutan-2-yl 2-methylbutanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2-methylbutanedioate
PubChem CID575332
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedibutan-2-yl 2-methylbutanedioate
SMILESCCC(C)OC(=O)CC(C)C(=O)OC(C)CC
InChIInChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3
InChIKeyYJJLDYAUGTVVPM-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dibutyl succinate
CID 8830
Isopropyl isovalerate
CID 61914
Isopropyl 2-methylbutyrate
CID 522214
Diisobutyl Succinate
CID 70214
Diisopropyl succinate
CID 70213
Triethyl ethane-1,1,2-tricarboxylate
CID 81961
Dipropyl succinate
CID 13549
Diisopentyl succinate
CID 69956
Ethyl isopentyl succinate
CID 119794
Propylene glycol di(2-methylbutyrate)
CID 57009973
Pentan-2-yl 3-methylbutanoate
CID 529497
Di-sec-butyl succinate
CID 94181

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2-methylbutanedioate?
The IUPAC name of dibutan-2-yl 2-methylbutanedioate (CID 575332) is dibutan-2-yl 2-methylbutanedioate.
What is the SMILES notation for dibutan-2-yl 2-methylbutanedioate?
The canonical SMILES for dibutan-2-yl 2-methylbutanedioate is CCC(C)OC(=O)CC(C)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2-methylbutanedioate?
The InChIKey is YJJLDYAUGTVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3.
What are the key properties of dibutan-2-yl 2-methylbutanedioate?
dibutan-2-yl 2-methylbutanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2-methylbutanedioate is sourced from PubChem (CID 575332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).