5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one

C9H18O4 — CID 87730368

IUPAC5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one
SMILESCC(=O)CC(CO)(CCO)C(C)O
InChIInChI=1S/C9H18O4/c1-7(12)5-9(6-11,3-4-10)8(2)13/h8,10-11,13H,3-6H2,1-2H3
InChIKeyLPLFKDUNRAKDFA-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.29
Rot. Bonds6

About 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one

5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one (PubChem CID 87730368) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one.

Molecular Properties

Compound Name5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one
PubChem CID87730368
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one
SMILESCC(=O)CC(CO)(CCO)C(C)O
InChIInChI=1S/C9H18O4/c1-7(12)5-9(6-11,3-4-10)8(2)13/h8,10-11,13H,3-6H2,1-2H3
InChIKeyLPLFKDUNRAKDFA-UHFFFAOYSA-N
XLogP-0.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-diethylhexane-1,5-diol
CID 151120495
ethane-1,2-diol;propan-2-ol;propan-2-one
CID 129307519
3,3-dimethylpentane-1,4-diol
CID 12931500
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
4-hydroxy-4-methylpentan-2-one
CID 87257073
3,3-diethyl-5-hydroxypentanamide
CID 21402990
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
acetic acid;3-(hydroxymethyl)-2,3-dimethylpentane-2,4-diol
CID 162322991
3,3-dichloro-5-hydroxypentan-2-one
CID 11105805
2-ethylbutane-1,2,3-triol;tris(2-methylprop-2-enoic acid)
CID 173331199
2-aminoethanol;4-methylpentan-2-one
CID 157060535
2-(2-hydroxyethyl)-3-methyl-2-propan-2-ylbutanoic acid
CID 139601458

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one?
The IUPAC name of 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one (CID 87730368) is 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one.
What is the SMILES notation for 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one?
The canonical SMILES for 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one is CC(=O)CC(CO)(CCO)C(C)O.
What is the InChIKey of 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one?
The InChIKey is LPLFKDUNRAKDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-7(12)5-9(6-11,3-4-10)8(2)13/h8,10-11,13H,3-6H2,1-2H3.
What are the key properties of 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one?
5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one has a molecular weight of 190.24 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one is sourced from PubChem (CID 87730368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).