5-ethyl-3-methyloctan-2-one

C11H22O — CID 155598738

IUPAC5-ethyl-3-methyloctan-2-one
SMILESCCCC(CC)CC(C)C(C)=O
InChIInChI=1S/C11H22O/c1-5-7-11(6-2)8-9(3)10(4)12/h9,11H,5-8H2,1-4H3
InChIKeyWWDCOEZGQWLGOV-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.43
Rot. Bonds6

About 5-ethyl-3-methyloctan-2-one

5-ethyl-3-methyloctan-2-one (PubChem CID 155598738) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 5-ethyl-3-methyloctan-2-one.

Molecular Properties

Compound Name5-ethyl-3-methyloctan-2-one
PubChem CID155598738
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name5-ethyl-3-methyloctan-2-one
SMILESCCCC(CC)CC(C)C(C)=O
InChIInChI=1S/C11H22O/c1-5-7-11(6-2)8-9(3)10(4)12/h9,11H,5-8H2,1-4H3
InChIKeyWWDCOEZGQWLGOV-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-4-ethylheptan-2-one
CID 87332428
4-ethyl-2-methylheptane;methane
CID 160575103
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
lithium;potassium;2-(2-ethylpentyl)propanedioate
CID 139411964
3-amino-6-ethyl-4-methylnonanoic acid
CID 11390279
5-ethyl-3-hydroxynonan-2-one
CID 174582853
5-ethyl-3-methyloctane-1,1-diol
CID 175418461
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094
4,9-diethyl-6-(2-ethylpentyl)dodecane
CID 59445443
(6S)-6-ethyl-2,4-dimethylnonane
CID 144657446

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyloctan-2-one?
The IUPAC name of 5-ethyl-3-methyloctan-2-one (CID 155598738) is 5-ethyl-3-methyloctan-2-one.
What is the SMILES notation for 5-ethyl-3-methyloctan-2-one?
The canonical SMILES for 5-ethyl-3-methyloctan-2-one is CCCC(CC)CC(C)C(C)=O.
What is the InChIKey of 5-ethyl-3-methyloctan-2-one?
The InChIKey is WWDCOEZGQWLGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-5-7-11(6-2)8-9(3)10(4)12/h9,11H,5-8H2,1-4H3.
What are the key properties of 5-ethyl-3-methyloctan-2-one?
5-ethyl-3-methyloctan-2-one has a molecular weight of 170.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyloctan-2-one is sourced from PubChem (CID 155598738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).