dibutan-2-yl 2,4-dimethylpentanedioate

C15H28O4 — CID 588548

IUPACdibutan-2-yl 2,4-dimethylpentanedioate
SMILESCCC(C)OC(=O)C(C)CC(C)C(=O)OC(C)CC
InChIInChI=1S/C15H28O4/c1-7-12(5)18-14(16)10(3)9-11(4)15(17)19-13(6)8-2/h10-13H,7-9H2,1-6H3
InChIKeyVLGGPWATTSPNAW-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.33
Rot. Bonds8

About dibutan-2-yl 2,4-dimethylpentanedioate

dibutan-2-yl 2,4-dimethylpentanedioate (PubChem CID 588548) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is dibutan-2-yl 2,4-dimethylpentanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2,4-dimethylpentanedioate
PubChem CID588548
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namedibutan-2-yl 2,4-dimethylpentanedioate
SMILESCCC(C)OC(=O)C(C)CC(C)C(=O)OC(C)CC
InChIInChI=1S/C15H28O4/c1-7-12(5)18-14(16)10(3)9-11(4)15(17)19-13(6)8-2/h10-13H,7-9H2,1-6H3
InChIKeyVLGGPWATTSPNAW-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dibutan-2-yl 2,4-dimethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
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
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
CID 54092153
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437
butan-2-yl 2,2-dicyanoacetate
CID 88779667

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2,4-dimethylpentanedioate?
The IUPAC name of dibutan-2-yl 2,4-dimethylpentanedioate (CID 588548) is dibutan-2-yl 2,4-dimethylpentanedioate.
What is the SMILES notation for dibutan-2-yl 2,4-dimethylpentanedioate?
The canonical SMILES for dibutan-2-yl 2,4-dimethylpentanedioate is CCC(C)OC(=O)C(C)CC(C)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2,4-dimethylpentanedioate?
The InChIKey is VLGGPWATTSPNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-7-12(5)18-14(16)10(3)9-11(4)15(17)19-13(6)8-2/h10-13H,7-9H2,1-6H3.
What are the key properties of dibutan-2-yl 2,4-dimethylpentanedioate?
dibutan-2-yl 2,4-dimethylpentanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2,4-dimethylpentanedioate is sourced from PubChem (CID 588548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).