[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate

C19H36O4 — CID 11278886

IUPAC[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate
SMILESCCC(COC(=O)C(C)(C)C)CC(CC)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
MW328.49 g/mol
LogP4.61
Rot. Bonds8

About [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate

[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate (PubChem CID 11278886) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate
PubChem CID11278886
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate
SMILESCCC(COC(=O)C(C)(C)C)CC(CC)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
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.61
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 [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate (CID 11278886) is [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate is CCC(COC(=O)C(C)(C)C)CC(CC)COC(=O)C(C)(C)C.
What is the InChIKey of [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate?
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 [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate?
[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate has a molecular weight of 328.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11278886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).