2-hydroxyhexan-3-one

C6H12O2 — CID 521486

IUPAC2-hydroxyhexan-3-one
SMILESCCCC(=O)C(C)O
InChIInChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyZWBUSAWJHMPOEJ-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.74
Rot. Bonds3

About 2-hydroxyhexan-3-one

2-hydroxyhexan-3-one (PubChem CID 521486) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-hydroxyhexan-3-one.

Molecular Properties

Compound Name2-hydroxyhexan-3-one
PubChem CID521486
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-hydroxyhexan-3-one
SMILESCCCC(=O)C(C)O
InChIInChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyZWBUSAWJHMPOEJ-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexan-3-one?
The IUPAC name of 2-hydroxyhexan-3-one (CID 521486) is 2-hydroxyhexan-3-one.
What is the SMILES notation for 2-hydroxyhexan-3-one?
The canonical SMILES for 2-hydroxyhexan-3-one is CCCC(=O)C(C)O.
What is the InChIKey of 2-hydroxyhexan-3-one?
The InChIKey is ZWBUSAWJHMPOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3.
What are the key properties of 2-hydroxyhexan-3-one?
2-hydroxyhexan-3-one has a molecular weight of 116.16 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhexan-3-one is sourced from PubChem (CID 521486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).