1-(2-ethylhexoxy)-3-methylbutan-2-one

C13H26O2 — CID 79396410

IUPAC1-(2-ethylhexoxy)-3-methylbutan-2-one
SMILESCCCCC(CC)COCC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-8-12(6-2)9-15-10-13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyZZDMNKOILVPREK-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.44
Rot. Bonds9

About 1-(2-ethylhexoxy)-3-methylbutan-2-one

1-(2-ethylhexoxy)-3-methylbutan-2-one (PubChem CID 79396410) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-methylbutan-2-one
PubChem CID79396410
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name1-(2-ethylhexoxy)-3-methylbutan-2-one
SMILESCCCCC(CC)COCC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-8-12(6-2)9-15-10-13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyZZDMNKOILVPREK-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(2-ethylhexoxy)ethanethioamide
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2-ethylhexoxymethanol
CID 18783221
2-(2-ethylhexoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793733
2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate
CID 170250816
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
CID 88869563
3-methyl-1-octoxybutan-2-one
CID 79395120

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-methylbutan-2-one?
The IUPAC name of 1-(2-ethylhexoxy)-3-methylbutan-2-one (CID 79396410) is 1-(2-ethylhexoxy)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-methylbutan-2-one?
The canonical SMILES for 1-(2-ethylhexoxy)-3-methylbutan-2-one is CCCCC(CC)COCC(=O)C(C)C.
What is the InChIKey of 1-(2-ethylhexoxy)-3-methylbutan-2-one?
The InChIKey is ZZDMNKOILVPREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-8-12(6-2)9-15-10-13(14)11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-(2-ethylhexoxy)-3-methylbutan-2-one?
1-(2-ethylhexoxy)-3-methylbutan-2-one has a molecular weight of 214.35 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-methylbutan-2-one is sourced from PubChem (CID 79396410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).