tert-butyl 2-ethylhexanoate

C12H24O2 — CID 545312

IUPACtert-butyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-9-10(7-2)11(13)14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyUWNNZXDNLPNGQJ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl 2-ethylhexanoate

tert-butyl 2-ethylhexanoate (PubChem CID 545312) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is tert-butyl 2-ethylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-ethylhexanoate
PubChem CID545312
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nametert-butyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-9-10(7-2)11(13)14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyUWNNZXDNLPNGQJ-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-ethylhexanoate
CID 102491
Sodium 2-ethylhexanoate
CID 23672331
Ethyl 2-ethylhexanoate
CID 102916
Propan-2-yl 2-ethylhexanoate
CID 106701
Potassium 2-ethylhexanoate
CID 23669619
2-Ethylhexyl 2-ethylhexanoate
CID 23906
2-Ethylhexanoate
CID 4072356
Pentanoic acid, 2-propyl-, methyl ester
CID 519972
Hexanoic acid, 2-ethylhexyl ester
CID 85994
Hexanoic acid, 4-methyl-, ethyl ester
CID 102647
tert-Butyl peroxy-2-ethylhexanoate
CID 102924
Hexanoic acid, 2-ethyl-, butyl ester
CID 109380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylhexanoate?
The IUPAC name of tert-butyl 2-ethylhexanoate (CID 545312) is tert-butyl 2-ethylhexanoate.
What is the SMILES notation for tert-butyl 2-ethylhexanoate?
The canonical SMILES for tert-butyl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethylhexanoate?
The InChIKey is UWNNZXDNLPNGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-8-9-10(7-2)11(13)14-12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-ethylhexanoate?
tert-butyl 2-ethylhexanoate has a molecular weight of 200.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylhexanoate is sourced from PubChem (CID 545312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).