methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate

C13H26O3 — CID 87162780

IUPACmethyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
SMILESCOCC(C(=O)OC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-11(2,3)13(9-15-7,10(14)16-8)12(4,5)6/h9H2,1-8H3
InChIKeyIDYNXCRCEZEWEW-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.88
Rot. Bonds3

About methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate

methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate (PubChem CID 87162780) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
PubChem CID87162780
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namemethyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
SMILESCOCC(C(=O)OC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-11(2,3)13(9-15-7,10(14)16-8)12(4,5)6/h9H2,1-8H3
InChIKeyIDYNXCRCEZEWEW-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl diethylmalonate
CID 66165
Dimethyl diethylmalonate
CID 117935
Dibutyl diethylmalonate
CID 296286
Methyl 2-acetyl-3,3-dimethylbutanoate
CID 89476338
Butanoic acid, 2-ethyl-2,3,3-trimethyl-, methyl ester
CID 575740
Butanoic acid, 3,3-dimethyl-2-(1-methylethyl), ethyl ester
CID 523552
Methyl 3,3-dimethyl-2-(1-methylethyl)butanoate
CID 179645
Butanoic acid, 2,2-diethyl-3,3-dimethyl, ethyl ester
CID 523543
Butanoic acid, 3,3-dimethyl-2-(1,1-dimethylethyl), ethyl ester
CID 523551
Diethylmalonic acid, diisobutyl ester
CID 21618538
Diethylmalonic acid, ethyl 3-methylbutyl ester
CID 91691935
Diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate
CID 14382170

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate (CID 87162780) is methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate is COCC(C(=O)OC)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate?
The InChIKey is IDYNXCRCEZEWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-11(2,3)13(9-15-7,10(14)16-8)12(4,5)6/h9H2,1-8H3.
What are the key properties of methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate?
methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate has a molecular weight of 230.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 87162780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).