1-hydroxy-2,6-dimethylheptan-4-one

C9H18O2 — CID 157270370

IUPAC1-hydroxy-2,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)CC(C)CO
InChIInChI=1S/C9H18O2/c1-7(2)4-9(11)5-8(3)6-10/h7-8,10H,4-6H2,1-3H3
InChIKeyXSVHJXKKTGGYLT-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 1-hydroxy-2,6-dimethylheptan-4-one

1-hydroxy-2,6-dimethylheptan-4-one (PubChem CID 157270370) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-hydroxy-2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name1-hydroxy-2,6-dimethylheptan-4-one
PubChem CID157270370
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-hydroxy-2,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)CC(C)CO
InChIInChI=1S/C9H18O2/c1-7(2)4-9(11)5-8(3)6-10/h7-8,10H,4-6H2,1-3H3
InChIKeyXSVHJXKKTGGYLT-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

chloromethane;2,6-dimethylheptan-4-one
CID 174654113
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
(4,8-dimethyl-2,6-dioxononyl)-[2-[(4,8-dimethyl-2,6-dioxononyl)-dimethylazaniumyl]ethyl]-dimethylazanium
CID 122204638
2,6-dimethylheptan-4-one;5-methylheptan-3-one
CID 162014497
2,6-dimethylheptan-4-one;oxolane
CID 23467085
4,6-dimethylheptan-2-ol;2,6-dimethylheptan-4-one
CID 146305544
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
ethane;4-hydroxy-3-methylbutanamide
CID 170602711
trimethyl-(4-methyl-2-oxopentyl)azanium
CID 14787203
methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate
CID 10859571
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,6-dimethylheptan-4-one?
The IUPAC name of 1-hydroxy-2,6-dimethylheptan-4-one (CID 157270370) is 1-hydroxy-2,6-dimethylheptan-4-one.
What is the SMILES notation for 1-hydroxy-2,6-dimethylheptan-4-one?
The canonical SMILES for 1-hydroxy-2,6-dimethylheptan-4-one is CC(C)CC(=O)CC(C)CO.
What is the InChIKey of 1-hydroxy-2,6-dimethylheptan-4-one?
The InChIKey is XSVHJXKKTGGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)4-9(11)5-8(3)6-10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 1-hydroxy-2,6-dimethylheptan-4-one?
1-hydroxy-2,6-dimethylheptan-4-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,6-dimethylheptan-4-one is sourced from PubChem (CID 157270370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).