6-hydroxy-4-(hydroxymethyl)hexan-2-one

C7H14O3 — CID 10012040

IUPAC6-hydroxy-4-(hydroxymethyl)hexan-2-one
SMILESCC(=O)CC(CO)CCO
InChIInChI=1S/C7H14O3/c1-6(10)4-7(5-9)2-3-8/h7-9H,2-5H2,1H3
InChIKeyREDDJKGVSQVYLW-UHFFFAOYSA-N
MW146.19 g/mol
LogP-0.04
Rot. Bonds5

About 6-hydroxy-4-(hydroxymethyl)hexan-2-one

6-hydroxy-4-(hydroxymethyl)hexan-2-one (PubChem CID 10012040) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 6-hydroxy-4-(hydroxymethyl)hexan-2-one.

Molecular Properties

Compound Name6-hydroxy-4-(hydroxymethyl)hexan-2-one
PubChem CID10012040
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name6-hydroxy-4-(hydroxymethyl)hexan-2-one
SMILESCC(=O)CC(CO)CCO
InChIInChI=1S/C7H14O3/c1-6(10)4-7(5-9)2-3-8/h7-9H,2-5H2,1H3
InChIKeyREDDJKGVSQVYLW-UHFFFAOYSA-N
XLogP-0.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(hydroxymethyl)hexan-2-one?
The IUPAC name of 6-hydroxy-4-(hydroxymethyl)hexan-2-one (CID 10012040) is 6-hydroxy-4-(hydroxymethyl)hexan-2-one.
What is the SMILES notation for 6-hydroxy-4-(hydroxymethyl)hexan-2-one?
The canonical SMILES for 6-hydroxy-4-(hydroxymethyl)hexan-2-one is CC(=O)CC(CO)CCO.
What is the InChIKey of 6-hydroxy-4-(hydroxymethyl)hexan-2-one?
The InChIKey is REDDJKGVSQVYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-6(10)4-7(5-9)2-3-8/h7-9H,2-5H2,1H3.
What are the key properties of 6-hydroxy-4-(hydroxymethyl)hexan-2-one?
6-hydroxy-4-(hydroxymethyl)hexan-2-one has a molecular weight of 146.19 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(hydroxymethyl)hexan-2-one is sourced from PubChem (CID 10012040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).