[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

C16H30O4 — CID 23284

IUPAC[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
InChIKeyOMVSWZDEEGIJJI-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.44
Rot. Bonds7

About [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate (PubChem CID 23284) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
PubChem CID23284
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
InChIKeyOMVSWZDEEGIJJI-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The IUPAC name of [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate (CID 23284) is [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate.
What is the SMILES notation for [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The canonical SMILES for [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate is CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C.
What is the InChIKey of [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The InChIKey is OMVSWZDEEGIJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3.
What are the key properties of [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate is sourced from PubChem (CID 23284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).