4-hydroxy-5-methyl-3-propylhexan-2-one

C10H20O2 — CID 537398

IUPAC4-hydroxy-5-methyl-3-propylhexan-2-one
SMILESCCCC(C(C)=O)C(O)C(C)C
InChIInChI=1S/C10H20O2/c1-5-6-9(8(4)11)10(12)7(2)3/h7,9-10,12H,5-6H2,1-4H3
InChIKeyMCHKKXMOZSKZLJ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds5

About 4-hydroxy-5-methyl-3-propylhexan-2-one

4-hydroxy-5-methyl-3-propylhexan-2-one (PubChem CID 537398) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-propylhexan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-propylhexan-2-one
PubChem CID537398
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-hydroxy-5-methyl-3-propylhexan-2-one
SMILESCCCC(C(C)=O)C(O)C(C)C
InChIInChI=1S/C10H20O2/c1-5-6-9(8(4)11)10(12)7(2)3/h7,9-10,12H,5-6H2,1-4H3
InChIKeyMCHKKXMOZSKZLJ-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Hydroxymethyl)-2-octanone
CID 62148
3-(Hydroxymethyl)-2-heptanone
CID 5362561
2-Nonanone, 3-(hydroxymethyl)-
CID 106823
3-Hydroxyvalproic acid
CID 134459
2-Hydroxy-5-methylheptan-4-one
CID 89306439
Cyclopentanone, 2-(1-hydroxypentyl)-
CID 162060
Cyclopentanone, 2-(1-hydroxyheptyl)-
CID 11008912
Sitophilure
CID 155663
2-Ethyl-3-hydroxyhexanal
CID 10324
4-Hydroxy-6-methyl-2-heptanone
CID 11851026
4-Hydroxy-5-methyl-2-hexanone
CID 256348
4-Hydroxy-3-propyl-2-hexanone
CID 537388

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-3-propylhexan-2-one?
The IUPAC name of 4-hydroxy-5-methyl-3-propylhexan-2-one (CID 537398) is 4-hydroxy-5-methyl-3-propylhexan-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-3-propylhexan-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-3-propylhexan-2-one is CCCC(C(C)=O)C(O)C(C)C.
What is the InChIKey of 4-hydroxy-5-methyl-3-propylhexan-2-one?
The InChIKey is MCHKKXMOZSKZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-6-9(8(4)11)10(12)7(2)3/h7,9-10,12H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-5-methyl-3-propylhexan-2-one?
4-hydroxy-5-methyl-3-propylhexan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-propylhexan-2-one is sourced from PubChem (CID 537398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).