tert-butyl 2-(2-ethylhexoxy)propanoate

C15H30O3 — CID 66337367

IUPACtert-butyl 2-(2-ethylhexoxy)propanoate
SMILESCCCCC(CC)COC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30O3/c1-7-9-10-13(8-2)11-17-12(3)14(16)18-15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyIHOLXFFXPRVALJ-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.95
Rot. Bonds8

About tert-butyl 2-(2-ethylhexoxy)propanoate

tert-butyl 2-(2-ethylhexoxy)propanoate (PubChem CID 66337367) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is tert-butyl 2-(2-ethylhexoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethylhexoxy)propanoate
PubChem CID66337367
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Nametert-butyl 2-(2-ethylhexoxy)propanoate
SMILESCCCCC(CC)COC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30O3/c1-7-9-10-13(8-2)11-17-12(3)14(16)18-15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyIHOLXFFXPRVALJ-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
tert-butyl 2-heptoxypropanoate
CID 66337184
tert-butyl 2-(2-butoxyethoxy)propanoate
CID 66337185
tert-butyl [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] carbonate
CID 23066473
tert-butyl 3-ethylheptanoate
CID 545580
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
tert-butyl 2-butyloctanoate
CID 141041345
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
tert-butyl 2-(2-propoxyethoxy)propanoate
CID 66338102
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl pentadecyl carbonate
CID 91693131

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethylhexoxy)propanoate?
The IUPAC name of tert-butyl 2-(2-ethylhexoxy)propanoate (CID 66337367) is tert-butyl 2-(2-ethylhexoxy)propanoate.
What is the SMILES notation for tert-butyl 2-(2-ethylhexoxy)propanoate?
The canonical SMILES for tert-butyl 2-(2-ethylhexoxy)propanoate is CCCCC(CC)COC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-ethylhexoxy)propanoate?
The InChIKey is IHOLXFFXPRVALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-7-9-10-13(8-2)11-17-12(3)14(16)18-15(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-(2-ethylhexoxy)propanoate?
tert-butyl 2-(2-ethylhexoxy)propanoate has a molecular weight of 258.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethylhexoxy)propanoate is sourced from PubChem (CID 66337367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).