tert-butyl 2-(ethoxymethyl)-6-methylheptanoate

C15H30O3 — CID 139783228

IUPACtert-butyl 2-(ethoxymethyl)-6-methylheptanoate
SMILESCCOCC(CCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30O3/c1-7-17-11-13(10-8-9-12(2)3)14(16)18-15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyUFMZAVFFAMXWKB-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.81
Rot. Bonds8

About tert-butyl 2-(ethoxymethyl)-6-methylheptanoate

tert-butyl 2-(ethoxymethyl)-6-methylheptanoate (PubChem CID 139783228) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is tert-butyl 2-(ethoxymethyl)-6-methylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-(ethoxymethyl)-6-methylheptanoate
PubChem CID139783228
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Nametert-butyl 2-(ethoxymethyl)-6-methylheptanoate
SMILESCCOCC(CCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30O3/c1-7-17-11-13(10-8-9-12(2)3)14(16)18-15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyUFMZAVFFAMXWKB-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate
CID 139783309
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
1-ethoxy-6-methylheptan-2-amine
CID 83162335
ethyl 2-(ethoxymethyl)pentanoate
CID 140987301
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(ethoxymethyl)-6-methylheptanoate?
The IUPAC name of tert-butyl 2-(ethoxymethyl)-6-methylheptanoate (CID 139783228) is tert-butyl 2-(ethoxymethyl)-6-methylheptanoate.
What is the SMILES notation for tert-butyl 2-(ethoxymethyl)-6-methylheptanoate?
The canonical SMILES for tert-butyl 2-(ethoxymethyl)-6-methylheptanoate is CCOCC(CCCC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(ethoxymethyl)-6-methylheptanoate?
The InChIKey is UFMZAVFFAMXWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-7-17-11-13(10-8-9-12(2)3)14(16)18-15(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-(ethoxymethyl)-6-methylheptanoate?
tert-butyl 2-(ethoxymethyl)-6-methylheptanoate has a molecular weight of 258.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(ethoxymethyl)-6-methylheptanoate is sourced from PubChem (CID 139783228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).