(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate

C13H24O4 — CID 10657947

IUPAC(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate
SMILESCC(=O)OC(C)CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-9(16-10(2)14)8-13(6,7)17-11(15)12(3,4)5/h9H,8H2,1-7H3
InChIKeyXBOLJQCJYXKNGU-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds4

About (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate

(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate (PubChem CID 10657947) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate
PubChem CID10657947
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate
SMILESCC(=O)OC(C)CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-9(16-10(2)14)8-13(6,7)17-11(15)12(3,4)5/h9H,8H2,1-7H3
InChIKeyXBOLJQCJYXKNGU-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate (CID 10657947) is (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate is CC(=O)OC(C)CC(C)(C)OC(=O)C(C)(C)C.
What is the InChIKey of (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate?
The InChIKey is XBOLJQCJYXKNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(16-10(2)14)8-13(6,7)17-11(15)12(3,4)5/h9H,8H2,1-7H3.
What are the key properties of (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate?
(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 10657947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).