(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane

C13H28O4 — CID 161391637

IUPAC(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
SMILESC.C.CC(=O)OC(C)(C)CC(C)(C)OC(C)=O
InChIInChI=1S/C11H20O4.2CH4/c1-8(12)14-10(3,4)7-11(5,6)15-9(2)13;;/h7H2,1-6H3;2*1H4
InChIKeyVTBHTNKRGIGNDE-UHFFFAOYSA-N
MW248.36 g/mol
LogP3.33
Rot. Bonds4

About (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane

(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane (PubChem CID 161391637) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane.

Molecular Properties

Compound Name(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
PubChem CID161391637
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
SMILESC.C.CC(=O)OC(C)(C)CC(C)(C)OC(C)=O
InChIInChI=1S/C11H20O4.2CH4/c1-8(12)14-10(3,4)7-11(5,6)15-9(2)13;;/h7H2,1-6H3;2*1H4
InChIKeyVTBHTNKRGIGNDE-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
(1-amino-2-methylpropan-2-yl) acetate;hydrochloride
CID 86587340
tert-butyl acetate
CID 159704758
[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate
CID 178090001
(2,4-dimethyl-4-morpholin-4-ylpentan-2-yl) acetate
CID 143503686
(1-cyclopropyl-2-methylpropan-2-yl) acetate
CID 174859828
[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate
CID 138481076
5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid
CID 87885234
tert-butyl acetate;iron
CID 174907269
sodium tert-butyl acetate
CID 22391906
ethane;ethene;[(5E)-5-ethenyl-2,4,4-trimethylocta-5,7-dien-2-yl] acetate
CID 143775190

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane?
The IUPAC name of (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane (CID 161391637) is (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane.
What is the SMILES notation for (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane?
The canonical SMILES for (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane is C.C.CC(=O)OC(C)(C)CC(C)(C)OC(C)=O.
What is the InChIKey of (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane?
The InChIKey is VTBHTNKRGIGNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.2CH4/c1-8(12)14-10(3,4)7-11(5,6)15-9(2)13;;/h7H2,1-6H3;2*1H4.
What are the key properties of (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane?
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane has a molecular weight of 248.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane is sourced from PubChem (CID 161391637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).