Diethylpentanediol Dineopentanoate

C19H36O4 — CID 11278886

IUPAC[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate
SMILESCCC(CC(CC)COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C19H36O4/c1-9-14(12-22-16(20)18(3,4)5)11-15(10-2)13-23-17(21)19(6,7)8/h14-15H,9-13H2,1-8H3
InChIKeyNEOSCXSMCDEQPS-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.50
Rot. Bonds12

About Diethylpentanediol Dineopentanoate

Diethylpentanediol Dineopentanoate (PubChem CID 11278886) has the molecular formula C19H36O4 and a molecular weight of 328.50 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound NameDiethylpentanediol Dineopentanoate
PubChem CID11278886
Molecular FormulaC19H36O4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate
SMILESCCC(CC(CC)COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C19H36O4/c1-9-14(12-22-16(20)18(3,4)5)11-15(10-2)13-23-17(21)19(6,7)8/h14-15H,9-13H2,1-8H3
InChIKeyNEOSCXSMCDEQPS-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity338

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2-ethylhexyl) adipate
CID 7641
Neopentyl Glycol Diethylhexanoate
CID 34260
Octyldodecyl Neopentanoate
CID 10221530
2-Ethylhexyl pivalate
CID 85992
Bis(2-ethylhexyl) glutarate
CID 89482
Propanoic acid, 2-ethylhexyl ester
CID 95425
Trimethylolpropane triethylhexanoate
CID 14366844
2-Ethylhexyl isobutyrate
CID 118207
Glutaric acid, di(2-propylpentyl) ester
CID 91706098
Methylpentanediol dineopentanoate
CID 11358137
Hexanedioic acid, bis(2-ethylhexyl)ester
CID 40468165
2-Octyldecyl 2,2-dimethylpropanoate
CID 124151537

Frequently Asked Questions

What is the IUPAC name of Diethylpentanediol Dineopentanoate?
The IUPAC name of Diethylpentanediol Dineopentanoate (CID 11278886) is [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for Diethylpentanediol Dineopentanoate?
The canonical SMILES for Diethylpentanediol Dineopentanoate is CCC(CC(CC)COC(=O)C(C)(C)C)COC(=O)C(C)(C)C.
What is the InChIKey of Diethylpentanediol Dineopentanoate?
The InChIKey is NEOSCXSMCDEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-9-14(12-22-16(20)18(3,4)5)11-15(10-2)13-23-17(21)19(6,7)8/h14-15H,9-13H2,1-8H3.
What are the key properties of Diethylpentanediol Dineopentanoate?
Diethylpentanediol Dineopentanoate has a molecular weight of 328.50 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diethylpentanediol Dineopentanoate is sourced from PubChem (CID 11278886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).