[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate

C16H30O4 — CID 11358137

IUPAC[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate
SMILESCC(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-12(8-10-19-13(17)15(2,3)4)9-11-20-14(18)16(5,6)7/h12H,8-11H2,1-7H3
InChIKeyABKPAQVSXGDAOP-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.58
Rot. Bonds6

About [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate

[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate (PubChem CID 11358137) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate
PubChem CID11358137
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate
SMILESCC(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-12(8-10-19-13(17)15(2,3)4)9-11-20-14(18)16(5,6)7/h12H,8-11H2,1-7H3
InChIKeyABKPAQVSXGDAOP-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate (CID 11358137) is [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate is CC(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate?
The InChIKey is ABKPAQVSXGDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-12(8-10-19-13(17)15(2,3)4)9-11-20-14(18)16(5,6)7/h12H,8-11H2,1-7H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate?
[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11358137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).