5-hydroxy-2,7-dimethyloctan-4-one

C10H20O2 — CID 549815

IUPAC5-hydroxy-2,7-dimethyloctan-4-one
SMILESCC(C)CC(=O)C(O)CC(C)C
InChIInChI=1S/C10H20O2/c1-7(2)5-9(11)10(12)6-8(3)4/h7-9,11H,5-6H2,1-4H3
InChIKeyNVLCZXVVPKJWST-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds5

About 5-hydroxy-2,7-dimethyloctan-4-one

5-hydroxy-2,7-dimethyloctan-4-one (PubChem CID 549815) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-hydroxy-2,7-dimethyloctan-4-one.

Molecular Properties

Compound Name5-hydroxy-2,7-dimethyloctan-4-one
PubChem CID549815
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name5-hydroxy-2,7-dimethyloctan-4-one
SMILESCC(C)CC(=O)C(O)CC(C)C
InChIInChI=1S/C10H20O2/c1-7(2)5-9(11)10(12)6-8(3)4/h7-9,11H,5-6H2,1-4H3
InChIKeyNVLCZXVVPKJWST-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

Butyroin
CID 219794
2-Hydroxy-5-methyl-hexan-3-one
CID 10920542
3-Hydroxy-5-methyl-hexan-2-one
CID 11815386
6-Dodecanone, 5,8-diethyl-7-hydroxy-
CID 169366
3-Hydroxy-2-methyltridecan-4-one
CID 57398496
4-Hydroxy-2,5-dimethylhexan-3-one
CID 229406
3-Hydroxy-2,2-dimethyltridecan-4-one
CID 57394972
5-Hydroxy-octan-4-one
CID 40152660
3-Heptanone, 5-hydroxy-2,6-dimethyl-
CID 11040965
3-Hydroxy-2,6-dimethylheptan-4-one
CID 85125759
(4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one
CID 10261564
(4R,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one
CID 178346509

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,7-dimethyloctan-4-one?
The IUPAC name of 5-hydroxy-2,7-dimethyloctan-4-one (CID 549815) is 5-hydroxy-2,7-dimethyloctan-4-one.
What is the SMILES notation for 5-hydroxy-2,7-dimethyloctan-4-one?
The canonical SMILES for 5-hydroxy-2,7-dimethyloctan-4-one is CC(C)CC(=O)C(O)CC(C)C.
What is the InChIKey of 5-hydroxy-2,7-dimethyloctan-4-one?
The InChIKey is NVLCZXVVPKJWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)5-9(11)10(12)6-8(3)4/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 5-hydroxy-2,7-dimethyloctan-4-one?
5-hydroxy-2,7-dimethyloctan-4-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 5-hydroxy-2,7-dimethyloctan-4-one is sourced from PubChem (CID 549815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).