ethyl 3-tert-butyl-3-methylhexanoate

C13H26O2 — CID 134987959

IUPACethyl 3-tert-butyl-3-methylhexanoate
SMILESCCCC(C)(CC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-7-9-13(6,12(3,4)5)10-11(14)15-8-2/h7-10H2,1-6H3
InChIKeyCZJKQSCDKHGLMI-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds5

About ethyl 3-tert-butyl-3-methylhexanoate

ethyl 3-tert-butyl-3-methylhexanoate (PubChem CID 134987959) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethyl 3-tert-butyl-3-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-3-methylhexanoate
PubChem CID134987959
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethyl 3-tert-butyl-3-methylhexanoate
SMILESCCCC(C)(CC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-7-9-13(6,12(3,4)5)10-11(14)15-8-2/h7-10H2,1-6H3
InChIKeyCZJKQSCDKHGLMI-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
CID 159254679
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ethyl (3R)-3-acetyl-3-methylheptanoate
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propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
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tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
ethyl 2-(2,2-dimethylpentylamino)acetate
CID 115257590
ethyl 5-methyl-5-propyloctanoate
CID 134441351
ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
ethyl 3-methyl-3-(methylamino)octanoate
CID 80558531

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-3-methylhexanoate?
The IUPAC name of ethyl 3-tert-butyl-3-methylhexanoate (CID 134987959) is ethyl 3-tert-butyl-3-methylhexanoate.
What is the SMILES notation for ethyl 3-tert-butyl-3-methylhexanoate?
The canonical SMILES for ethyl 3-tert-butyl-3-methylhexanoate is CCCC(C)(CC(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butyl-3-methylhexanoate?
The InChIKey is CZJKQSCDKHGLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-7-9-13(6,12(3,4)5)10-11(14)15-8-2/h7-10H2,1-6H3.
What are the key properties of ethyl 3-tert-butyl-3-methylhexanoate?
ethyl 3-tert-butyl-3-methylhexanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-3-methylhexanoate is sourced from PubChem (CID 134987959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).