4-(hydroxymethyl)hexan-3-one

C7H14O2 — CID 24976172

IUPAC4-(hydroxymethyl)hexan-3-one
SMILESCCC(=O)C(CC)CO
InChIInChI=1S/C7H14O2/c1-3-6(5-8)7(9)4-2/h6,8H,3-5H2,1-2H3
InChIKeyIBHXNPKKURBXMU-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.98
Rot. Bonds4

About 4-(hydroxymethyl)hexan-3-one

4-(hydroxymethyl)hexan-3-one (PubChem CID 24976172) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 4-(hydroxymethyl)hexan-3-one.

Molecular Properties

Compound Name4-(hydroxymethyl)hexan-3-one
PubChem CID24976172
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name4-(hydroxymethyl)hexan-3-one
SMILESCCC(=O)C(CC)CO
InChIInChI=1S/C7H14O2/c1-3-6(5-8)7(9)4-2/h6,8H,3-5H2,1-2H3
InChIKeyIBHXNPKKURBXMU-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)hexan-3-one?
The IUPAC name of 4-(hydroxymethyl)hexan-3-one (CID 24976172) is 4-(hydroxymethyl)hexan-3-one.
What is the SMILES notation for 4-(hydroxymethyl)hexan-3-one?
The canonical SMILES for 4-(hydroxymethyl)hexan-3-one is CCC(=O)C(CC)CO.
What is the InChIKey of 4-(hydroxymethyl)hexan-3-one?
The InChIKey is IBHXNPKKURBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-6(5-8)7(9)4-2/h6,8H,3-5H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)hexan-3-one?
4-(hydroxymethyl)hexan-3-one has a molecular weight of 130.19 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)hexan-3-one is sourced from PubChem (CID 24976172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).