bis(2-propylpentyl) pentanedioate

C21H40O4 — CID 91706098

IUPACbis(2-propylpentyl) pentanedioate
SMILESCCCC(CCC)COC(=O)CCCC(=O)OCC(CCC)CCC
InChIInChI=1S/C21H40O4/c1-5-10-18(11-6-2)16-24-20(22)14-9-15-21(23)25-17-19(12-7-3)13-8-4/h18-19H,5-17H2,1-4H3
InChIKeyKCVNBRDWPJHGDJ-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.68
Rot. Bonds16

About bis(2-propylpentyl) pentanedioate

bis(2-propylpentyl) pentanedioate (PubChem CID 91706098) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is bis(2-propylpentyl) pentanedioate.

Molecular Properties

Compound Namebis(2-propylpentyl) pentanedioate
PubChem CID91706098
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namebis(2-propylpentyl) pentanedioate
SMILESCCCC(CCC)COC(=O)CCCC(=O)OCC(CCC)CCC
InChIInChI=1S/C21H40O4/c1-5-10-18(11-6-2)16-24-20(22)14-9-15-21(23)25-17-19(12-7-3)13-8-4/h18-19H,5-17H2,1-4H3
InChIKeyKCVNBRDWPJHGDJ-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2-propylpentyl) pentanedioate 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

Bis(2-ethylhexyl) adipate
CID 7641
Bis(2-ethylhexyl) glutarate
CID 89482
Diethylpentanediol Dineopentanoate
CID 11278886
Diisostearyl Glutarate
CID 22287872
Diethyl 2,4-dimethylpentanedioate
CID 261498
Dibutyl 3-methylpentanedioate
CID 41695
Pentanedioic acid, 1,5-diisodecyl ester
CID 62848
Diethyl 2-methylglutarate
CID 86764
Tripentyl propane-1,2,3-tricarboxylate
CID 220122
Tris(2-ethylhexyl) propane-1,2,3-tricarboxylate
CID 220123
Hexanedioic acid, bis(2-ethylhexyl)ester
CID 40468165
Bis(3-methylbutyl) pentanedioate
CID 20467430

Frequently Asked Questions

What is the IUPAC name of bis(2-propylpentyl) pentanedioate?
The IUPAC name of bis(2-propylpentyl) pentanedioate (CID 91706098) is bis(2-propylpentyl) pentanedioate.
What is the SMILES notation for bis(2-propylpentyl) pentanedioate?
The canonical SMILES for bis(2-propylpentyl) pentanedioate is CCCC(CCC)COC(=O)CCCC(=O)OCC(CCC)CCC.
What is the InChIKey of bis(2-propylpentyl) pentanedioate?
The InChIKey is KCVNBRDWPJHGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-5-10-18(11-6-2)16-24-20(22)14-9-15-21(23)25-17-19(12-7-3)13-8-4/h18-19H,5-17H2,1-4H3.
What are the key properties of bis(2-propylpentyl) pentanedioate?
bis(2-propylpentyl) pentanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propylpentyl) pentanedioate is sourced from PubChem (CID 91706098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).