2-ethylhexyl 2-methylbutanoate

C13H26O2 — CID 3023949

IUPAC2-ethylhexyl 2-methylbutanoate
SMILESCCCCC(CC)COC(=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2/h11-12H,5-10H2,1-4H3
InChIKeyCQIXPDMUKZPTPX-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds8

About 2-ethylhexyl 2-methylbutanoate

2-ethylhexyl 2-methylbutanoate (PubChem CID 3023949) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-ethylhexyl 2-methylbutanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-methylbutanoate
PubChem CID3023949
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-ethylhexyl 2-methylbutanoate
SMILESCCCCC(CC)COC(=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2/h11-12H,5-10H2,1-4H3
InChIKeyCQIXPDMUKZPTPX-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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

2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
CID 88869563
2-propylpentyl 2-methylbutanoate
CID 155014190
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-methylbutanoate?
The IUPAC name of 2-ethylhexyl 2-methylbutanoate (CID 3023949) is 2-ethylhexyl 2-methylbutanoate.
What is the SMILES notation for 2-ethylhexyl 2-methylbutanoate?
The canonical SMILES for 2-ethylhexyl 2-methylbutanoate is CCCCC(CC)COC(=O)C(C)CC.
What is the InChIKey of 2-ethylhexyl 2-methylbutanoate?
The InChIKey is CQIXPDMUKZPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-methylbutanoate?
2-ethylhexyl 2-methylbutanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-methylbutanoate is sourced from PubChem (CID 3023949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).