3-butyl-3-hydroxyheptan-2-one

C11H22O2 — CID 11521205

IUPAC3-butyl-3-hydroxyheptan-2-one
SMILESCCCCC(O)(CCCC)C(C)=O
InChIInChI=1S/C11H22O2/c1-4-6-8-11(13,10(3)12)9-7-5-2/h13H,4-9H2,1-3H3
InChIKeyPPRJYGHNBMDZKH-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.69
Rot. Bonds7

About 3-butyl-3-hydroxyheptan-2-one

3-butyl-3-hydroxyheptan-2-one (PubChem CID 11521205) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-butyl-3-hydroxyheptan-2-one.

Molecular Properties

Compound Name3-butyl-3-hydroxyheptan-2-one
PubChem CID11521205
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-butyl-3-hydroxyheptan-2-one
SMILESCCCCC(O)(CCCC)C(C)=O
InChIInChI=1S/C11H22O2/c1-4-6-8-11(13,10(3)12)9-7-5-2/h13H,4-9H2,1-3H3
InChIKeyPPRJYGHNBMDZKH-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3-(hydroxymethyl)heptan-2-one
CID 118643161
3-hydroxy-3-(methoxymethyl)heptan-2-one
CID 88711785
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2-ethyl-2-hydroxyhexanamide
CID 18943167
3-hydroxy-3-(hydroxymethyl)hexan-2-one
CID 174644471
2-hydroxy-2-pentylheptanoic acid
CID 18462857
3-amino-3-butylheptan-2-one
CID 59925813
5,7-dihydroxy-5,7-bis(2,2,2-trifluoroethyl)undecan-6-one
CID 139651146
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
3-hydroxy-3-propylhexane-2,5-dione
CID 57020206
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxyheptan-2-one?
The IUPAC name of 3-butyl-3-hydroxyheptan-2-one (CID 11521205) is 3-butyl-3-hydroxyheptan-2-one.
What is the SMILES notation for 3-butyl-3-hydroxyheptan-2-one?
The canonical SMILES for 3-butyl-3-hydroxyheptan-2-one is CCCCC(O)(CCCC)C(C)=O.
What is the InChIKey of 3-butyl-3-hydroxyheptan-2-one?
The InChIKey is PPRJYGHNBMDZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-6-8-11(13,10(3)12)9-7-5-2/h13H,4-9H2,1-3H3.
What are the key properties of 3-butyl-3-hydroxyheptan-2-one?
3-butyl-3-hydroxyheptan-2-one has a molecular weight of 186.29 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-hydroxyheptan-2-one is sourced from PubChem (CID 11521205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).