3-hydroxy-3-propylhexane-2,5-dione

C9H16O3 — CID 57020206

IUPAC3-hydroxy-3-propylhexane-2,5-dione
SMILESCCCC(O)(CC(C)=O)C(C)=O
InChIInChI=1S/C9H16O3/c1-4-5-9(12,8(3)11)6-7(2)10/h12H,4-6H2,1-3H3
InChIKeyJYAJQCOJGORYTF-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.09
Rot. Bonds5

About 3-hydroxy-3-propylhexane-2,5-dione

3-hydroxy-3-propylhexane-2,5-dione (PubChem CID 57020206) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-hydroxy-3-propylhexane-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-3-propylhexane-2,5-dione
PubChem CID57020206
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-hydroxy-3-propylhexane-2,5-dione
SMILESCCCC(O)(CC(C)=O)C(C)=O
InChIInChI=1S/C9H16O3/c1-4-5-9(12,8(3)11)6-7(2)10/h12H,4-6H2,1-3H3
InChIKeyJYAJQCOJGORYTF-UHFFFAOYSA-N
XLogP1.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-(hydroxymethyl)hexan-2-one
CID 174644471
4,4-dihydroxyheptan-2-one
CID 174874382
3-butyl-3-hydroxyheptan-2-one
CID 11521205
4-hydroxy-4-propylheptan-3-one
CID 4046813
3-hydroxy-3-(hydroxymethyl)heptan-2-one
CID 118643161
(4R)-4-ethyl-4-hydroxy-6,6-dimethylheptane-2,5-dione
CID 163696091
(2R)-2-ethyl-2-hydroxypentanoic acid
CID 10725485
2-ethyl-2-hydroxypentanoate
CID 18183072
4-hydroxy-4-methyltetradecan-2-one
CID 174972394
4-hydroxy-4-methylpentan-2-one
CID 87257073
3,3-diacetylhexane-2,5-dione;palladium(2+)
CID 21417779
4-(2-oxopropyl)-4-pentylheptane-2,6-dione
CID 19106387

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-propylhexane-2,5-dione?
The IUPAC name of 3-hydroxy-3-propylhexane-2,5-dione (CID 57020206) is 3-hydroxy-3-propylhexane-2,5-dione.
What is the SMILES notation for 3-hydroxy-3-propylhexane-2,5-dione?
The canonical SMILES for 3-hydroxy-3-propylhexane-2,5-dione is CCCC(O)(CC(C)=O)C(C)=O.
What is the InChIKey of 3-hydroxy-3-propylhexane-2,5-dione?
The InChIKey is JYAJQCOJGORYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-9(12,8(3)11)6-7(2)10/h12H,4-6H2,1-3H3.
What are the key properties of 3-hydroxy-3-propylhexane-2,5-dione?
3-hydroxy-3-propylhexane-2,5-dione has a molecular weight of 172.22 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-propylhexane-2,5-dione is sourced from PubChem (CID 57020206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).