Bis(3-methylbutyl) pentanedioate

C15H28O4 — CID 20467430

IUPACbis(3-methylbutyl) pentanedioate
SMILESCC(C)CCOC(=O)CCCC(=O)OCCC(C)C
InChIInChI=1S/C15H28O4/c1-12(2)8-10-18-14(16)6-5-7-15(17)19-11-9-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyAUESYQZVWQDJSD-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.60
Rot. Bonds12

About Bis(3-methylbutyl) pentanedioate

Bis(3-methylbutyl) pentanedioate (PubChem CID 20467430) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is bis(3-methylbutyl) pentanedioate.

Molecular Properties

Compound NameBis(3-methylbutyl) pentanedioate
PubChem CID20467430
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namebis(3-methylbutyl) pentanedioate
SMILESCC(C)CCOC(=O)CCCC(=O)OCCC(C)C
InChIInChI=1S/C15H28O4/c1-12(2)8-10-18-14(16)6-5-7-15(17)19-11-9-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyAUESYQZVWQDJSD-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity233

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl glutarate
CID 13163
Isoamyl valerate
CID 74901
Diisobutyl Glutarate
CID 117054
2-Methylbutyl pentanoate
CID 521666
Dibutyl glutarate
CID 81101
3,3-Dimethyl-pentanedioic acid dimethyl ester
CID 140489
Dimethyl methylglutarate
CID 118086
Tetraethyl 1,1,3,3-propanetetracarboxylate
CID 220073
Pentanedioic acid, 3,3-dimethyl-, 1,5-diethyl ester
CID 87314
Dimethyl 2,4-dimethylpentanedioate
CID 137437
Diethyl 2,4-dimethylpentanedioate
CID 261498
Glutaric acid, di(2-propylpentyl) ester
CID 91706098

Frequently Asked Questions

What is the IUPAC name of Bis(3-methylbutyl) pentanedioate?
The IUPAC name of Bis(3-methylbutyl) pentanedioate (CID 20467430) is bis(3-methylbutyl) pentanedioate.
What is the SMILES notation for Bis(3-methylbutyl) pentanedioate?
The canonical SMILES for Bis(3-methylbutyl) pentanedioate is CC(C)CCOC(=O)CCCC(=O)OCCC(C)C.
What is the InChIKey of Bis(3-methylbutyl) pentanedioate?
The InChIKey is AUESYQZVWQDJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-12(2)8-10-18-14(16)6-5-7-15(17)19-11-9-13(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of Bis(3-methylbutyl) pentanedioate?
Bis(3-methylbutyl) pentanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(3-methylbutyl) pentanedioate is sourced from PubChem (CID 20467430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).