dibutan-2-yl 2,3-dimethylbutanedioate

C14H26O4 — CID 582100

IUPACdibutan-2-yl 2,3-dimethylbutanedioate
SMILESCCC(C)OC(=O)C(C)C(C)C(=O)OC(C)CC
InChIInChI=1S/C14H26O4/c1-7-9(3)17-13(15)11(5)12(6)14(16)18-10(4)8-2/h9-12H,7-8H2,1-6H3
InChIKeyLQWRRTKDUFSMHR-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.94
Rot. Bonds7

About dibutan-2-yl 2,3-dimethylbutanedioate

dibutan-2-yl 2,3-dimethylbutanedioate (PubChem CID 582100) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is dibutan-2-yl 2,3-dimethylbutanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2,3-dimethylbutanedioate
PubChem CID582100
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namedibutan-2-yl 2,3-dimethylbutanedioate
SMILESCCC(C)OC(=O)C(C)C(C)C(=O)OC(C)CC
InChIInChI=1S/C14H26O4/c1-7-9(3)17-13(15)11(5)12(6)14(16)18-10(4)8-2/h9-12H,7-8H2,1-6H3
InChIKeyLQWRRTKDUFSMHR-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270
butan-2-yl 2,2-dicyanoacetate
CID 88779667
1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
CID 54092153
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2,3-dimethylbutanedioate?
The IUPAC name of dibutan-2-yl 2,3-dimethylbutanedioate (CID 582100) is dibutan-2-yl 2,3-dimethylbutanedioate.
What is the SMILES notation for dibutan-2-yl 2,3-dimethylbutanedioate?
The canonical SMILES for dibutan-2-yl 2,3-dimethylbutanedioate is CCC(C)OC(=O)C(C)C(C)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2,3-dimethylbutanedioate?
The InChIKey is LQWRRTKDUFSMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-7-9(3)17-13(15)11(5)12(6)14(16)18-10(4)8-2/h9-12H,7-8H2,1-6H3.
What are the key properties of dibutan-2-yl 2,3-dimethylbutanedioate?
dibutan-2-yl 2,3-dimethylbutanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2,3-dimethylbutanedioate is sourced from PubChem (CID 582100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).