methyl acetate;methyl 4,4-dimethylpentanoate

C11H22O4 — CID 160958689

IUPACmethyl acetate;methyl 4,4-dimethylpentanoate
SMILESCOC(=O)CCC(C)(C)C.COC(C)=O
InChIInChI=1S/C8H16O2.C3H6O2/c1-8(2,3)6-5-7(9)10-4;1-3(4)5-2/h5-6H2,1-4H3;1-2H3
InChIKeySWSRMIHFONKTQF-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.16
Rot. Bonds2

About methyl acetate;methyl 4,4-dimethylpentanoate

methyl acetate;methyl 4,4-dimethylpentanoate (PubChem CID 160958689) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is methyl acetate;methyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl acetate;methyl 4,4-dimethylpentanoate
PubChem CID160958689
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namemethyl acetate;methyl 4,4-dimethylpentanoate
SMILESCOC(=O)CCC(C)(C)C.COC(C)=O
InChIInChI=1S/C8H16O2.C3H6O2/c1-8(2,3)6-5-7(9)10-4;1-3(4)5-2/h5-6H2,1-4H3;1-2H3
InChIKeySWSRMIHFONKTQF-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

acetyl 4,4-dimethylpentanoate
CID 141030894
methyl 6,6-dimethylheptanoate
CID 20777196
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
CID 162111833
CID 162111833
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
2-methoxy-2,6,6-trimethylheptan-3-one
CID 79196927
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361

Frequently Asked Questions

What is the IUPAC name of methyl acetate;methyl 4,4-dimethylpentanoate?
The IUPAC name of methyl acetate;methyl 4,4-dimethylpentanoate (CID 160958689) is methyl acetate;methyl 4,4-dimethylpentanoate.
What is the SMILES notation for methyl acetate;methyl 4,4-dimethylpentanoate?
The canonical SMILES for methyl acetate;methyl 4,4-dimethylpentanoate is COC(=O)CCC(C)(C)C.COC(C)=O.
What is the InChIKey of methyl acetate;methyl 4,4-dimethylpentanoate?
The InChIKey is SWSRMIHFONKTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C3H6O2/c1-8(2,3)6-5-7(9)10-4;1-3(4)5-2/h5-6H2,1-4H3;1-2H3.
What are the key properties of methyl acetate;methyl 4,4-dimethylpentanoate?
methyl acetate;methyl 4,4-dimethylpentanoate has a molecular weight of 218.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;methyl 4,4-dimethylpentanoate is sourced from PubChem (CID 160958689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).