3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one

C13H26O2 — CID 116709844

IUPAC3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
SMILESCCOC(C(=O)C(CC)CC)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-7-10(8-2)11(14)12(15-9-3)13(4,5)6/h10,12H,7-9H2,1-6H3
InChIKeyIQVYXIUOMSMHFY-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.44
Rot. Bonds6

About 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one

3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one (PubChem CID 116709844) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one.

Molecular Properties

Compound Name3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
PubChem CID116709844
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
SMILESCCOC(C(=O)C(CC)CC)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-7-10(8-2)11(14)12(15-9-3)13(4,5)6/h10,12H,7-9H2,1-6H3
InChIKeyIQVYXIUOMSMHFY-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

3-ethoxy-4,4-dimethylpentan-2-one
CID 83225226
5-tert-butyl-3,7-diethylnonane-4,6-dione
CID 19371353
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
1,1-diethoxy-3-ethylheptan-2-one
CID 165358267
1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710029
3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
CID 103035435
2-ethoxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116710014
3,7-diethyl-5-propan-2-ylnonane-4,6-dione
CID 19371371
2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate
CID 174947748
1-cyclohexyl-1-ethoxy-3-ethylpentan-2-one
CID 116751188
2-ethoxy-3,3-dimethyl-N'-propylbutanimidamide
CID 116732335
3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one
CID 71395473

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one?
The IUPAC name of 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one (CID 116709844) is 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one.
What is the SMILES notation for 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one?
The canonical SMILES for 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one is CCOC(C(=O)C(CC)CC)C(C)(C)C.
What is the InChIKey of 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one?
The InChIKey is IQVYXIUOMSMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-7-10(8-2)11(14)12(15-9-3)13(4,5)6/h10,12H,7-9H2,1-6H3.
What are the key properties of 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one?
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one has a molecular weight of 214.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one is sourced from PubChem (CID 116709844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).