5-ethyl-5-hydroxyheptan-2-one

C9H18O2 — CID 114494669

IUPAC5-ethyl-5-hydroxyheptan-2-one
SMILESCCC(O)(CC)CCC(C)=O
InChIInChI=1S/C9H18O2/c1-4-9(11,5-2)7-6-8(3)10/h11H,4-7H2,1-3H3
InChIKeyWJJUGCKAXHLXHM-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.91
Rot. Bonds5

About 5-ethyl-5-hydroxyheptan-2-one

5-ethyl-5-hydroxyheptan-2-one (PubChem CID 114494669) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-ethyl-5-hydroxyheptan-2-one.

Molecular Properties

Compound Name5-ethyl-5-hydroxyheptan-2-one
PubChem CID114494669
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-ethyl-5-hydroxyheptan-2-one
SMILESCCC(O)(CC)CCC(C)=O
InChIInChI=1S/C9H18O2/c1-4-9(11,5-2)7-6-8(3)10/h11H,4-7H2,1-3H3
InChIKeyWJJUGCKAXHLXHM-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-4-hydroxyhexanoic acid
CID 18462839
6-hydroxy-6-methylnonan-2-one
CID 90772739
2-methylbutan-2-ol;pentan-2-one
CID 88715177
6-ethyl-6-methyloctane-2,5-dione
CID 90109634
hexane-2,5-dione
CID 8035
azane;3-ethylhexan-3-ol;hydrochloride
CID 175147879
(5R)-5-hydroxy-5,6-dimethylheptan-2-one
CID 14824861
λ2-stannane;5,5,5-trichloropentan-2-one
CID 171039325
3-ethylnon-7-en-3-ol
CID 150588802
7,7,7-trihydroxyheptan-2-one
CID 87744670
(2R)-2-ethyl-2-hydroxypentanoic acid
CID 10725485
4,4-dihydroxyheptan-2-one
CID 174874382

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-hydroxyheptan-2-one?
The IUPAC name of 5-ethyl-5-hydroxyheptan-2-one (CID 114494669) is 5-ethyl-5-hydroxyheptan-2-one.
What is the SMILES notation for 5-ethyl-5-hydroxyheptan-2-one?
The canonical SMILES for 5-ethyl-5-hydroxyheptan-2-one is CCC(O)(CC)CCC(C)=O.
What is the InChIKey of 5-ethyl-5-hydroxyheptan-2-one?
The InChIKey is WJJUGCKAXHLXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-9(11,5-2)7-6-8(3)10/h11H,4-7H2,1-3H3.
What are the key properties of 5-ethyl-5-hydroxyheptan-2-one?
5-ethyl-5-hydroxyheptan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-hydroxyheptan-2-one is sourced from PubChem (CID 114494669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).