5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one

C9H18O3 — CID 103343985

IUPAC5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one
SMILESCC(=O)C(CCO)C(C)C(C)O
InChIInChI=1S/C9H18O3/c1-6(7(2)11)9(4-5-10)8(3)12/h6-7,9-11H,4-5H2,1-3H3
InChIKeyDFPDSYXTEQSCSO-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.59
Rot. Bonds5

About 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one

5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one (PubChem CID 103343985) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one.

Molecular Properties

Compound Name5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one
PubChem CID103343985
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one
SMILESCC(=O)C(CCO)C(C)C(C)O
InChIInChI=1S/C9H18O3/c1-6(7(2)11)9(4-5-10)8(3)12/h6-7,9-11H,4-5H2,1-3H3
InChIKeyDFPDSYXTEQSCSO-UHFFFAOYSA-N
XLogP0.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-(2-hydroxyethyl)pentan-2-one
CID 174607170
ethane-1,2-diol;propan-2-ol;propan-2-one
CID 129307519
3-(1-hydroxyethyl)heptane-2,6-dione
CID 175277175
(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one
CID 102014025
6-hydroxy-3-propan-2-ylhexan-2-one
CID 20681326
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
3-(2-hydroxyethyl)pentane-2,4-dione;iron
CID 174902322
bis(ethane-1,2-diol);bis(propan-2-one)
CID 158462178
ethanol;methanol;propan-2-ol;propan-2-one
CID 159107328
3-[2-(2-hydroxyethoxy)ethyl]-4-methylpentan-2-one
CID 79417699
butane-1,3-diol
CID 159666523
N-(4-hydroxybutan-2-yl)acetamide
CID 20609978

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one?
The IUPAC name of 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one (CID 103343985) is 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one.
What is the SMILES notation for 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one?
The canonical SMILES for 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one is CC(=O)C(CCO)C(C)C(C)O.
What is the InChIKey of 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one?
The InChIKey is DFPDSYXTEQSCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(7(2)11)9(4-5-10)8(3)12/h6-7,9-11H,4-5H2,1-3H3.
What are the key properties of 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one?
5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one has a molecular weight of 174.24 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one is sourced from PubChem (CID 103343985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).