3-hydroxy-2,5-dimethylheptan-4-one

C9H18O2 — CID 87066906

IUPAC3-hydroxy-2,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-7(4)9(11)8(10)6(2)3/h6-8,10H,5H2,1-4H3
InChIKeyBUWSXIKGUMIUED-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds4

About 3-hydroxy-2,5-dimethylheptan-4-one

3-hydroxy-2,5-dimethylheptan-4-one (PubChem CID 87066906) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-hydroxy-2,5-dimethylheptan-4-one.

Molecular Properties

Compound Name3-hydroxy-2,5-dimethylheptan-4-one
PubChem CID87066906
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-hydroxy-2,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-7(4)9(11)8(10)6(2)3/h6-8,10H,5H2,1-4H3
InChIKeyBUWSXIKGUMIUED-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

3-ethyl-2,2,5-trimethylheptan-4-one
CID 12547655
iron;2-methylbutanoic acid
CID 175205801
ethane;2-methylbutanoic acid
CID 87621166
methane;(2S)-2-methylbutanoic acid
CID 159302978
bis(2-methylbutanoic acid);nickel
CID 170549792
CID 88513173
CID 88513173
4-methyl-2-(methylamino)hexan-3-one
CID 116564888
(2R)-2-(diethylamino)-4-methylhexan-3-one
CID 130410399
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
3,5,5,7,7-pentamethyloctan-4-one
CID 91183848
diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175
(3S)-3-(diethylamino)-5-methylheptan-4-one
CID 130436608

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,5-dimethylheptan-4-one?
The IUPAC name of 3-hydroxy-2,5-dimethylheptan-4-one (CID 87066906) is 3-hydroxy-2,5-dimethylheptan-4-one.
What is the SMILES notation for 3-hydroxy-2,5-dimethylheptan-4-one?
The canonical SMILES for 3-hydroxy-2,5-dimethylheptan-4-one is CCC(C)C(=O)C(O)C(C)C.
What is the InChIKey of 3-hydroxy-2,5-dimethylheptan-4-one?
The InChIKey is BUWSXIKGUMIUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7(4)9(11)8(10)6(2)3/h6-8,10H,5H2,1-4H3.
What are the key properties of 3-hydroxy-2,5-dimethylheptan-4-one?
3-hydroxy-2,5-dimethylheptan-4-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,5-dimethylheptan-4-one is sourced from PubChem (CID 87066906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).