methyl 4-acetyloxy-2,2,4-trimethylpentanoate

C11H20O4 — CID 153354555

IUPACmethyl 4-acetyloxy-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)OC(C)=O
InChIInChI=1S/C11H20O4/c1-8(12)15-11(4,5)7-10(2,3)9(13)14-6/h7H2,1-6H3
InChIKeyJXQYKYRQKNXTQH-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds4

About methyl 4-acetyloxy-2,2,4-trimethylpentanoate

methyl 4-acetyloxy-2,2,4-trimethylpentanoate (PubChem CID 153354555) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 4-acetyloxy-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-2,2,4-trimethylpentanoate
PubChem CID153354555
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 4-acetyloxy-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)OC(C)=O
InChIInChI=1S/C11H20O4/c1-8(12)15-11(4,5)7-10(2,3)9(13)14-6/h7H2,1-6H3
InChIKeyJXQYKYRQKNXTQH-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate
CID 88943344
dimethyl 2-acetyloxy-2-methylpropanedioate
CID 87273644
methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate
CID 58937928
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
CID 171590206
methyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 79623514
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
1-O-methyl 5-O-tritio 2,2,4,4-tetramethylpentanedioate
CID 59391608
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
methane;methyl 2,2-dimethylbutanoate
CID 161256043
ethane;ethene;[(5E)-5-ethenyl-2,4,4-trimethylocta-5,7-dien-2-yl] acetate
CID 143775190
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-2,2,4-trimethylpentanoate?
The IUPAC name of methyl 4-acetyloxy-2,2,4-trimethylpentanoate (CID 153354555) is methyl 4-acetyloxy-2,2,4-trimethylpentanoate.
What is the SMILES notation for methyl 4-acetyloxy-2,2,4-trimethylpentanoate?
The canonical SMILES for methyl 4-acetyloxy-2,2,4-trimethylpentanoate is COC(=O)C(C)(C)CC(C)(C)OC(C)=O.
What is the InChIKey of methyl 4-acetyloxy-2,2,4-trimethylpentanoate?
The InChIKey is JXQYKYRQKNXTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(12)15-11(4,5)7-10(2,3)9(13)14-6/h7H2,1-6H3.
What are the key properties of methyl 4-acetyloxy-2,2,4-trimethylpentanoate?
methyl 4-acetyloxy-2,2,4-trimethylpentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-2,2,4-trimethylpentanoate is sourced from PubChem (CID 153354555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).