hexan-2-one

C6H12O — CID 11583

IUPAChexan-2-one
SMILESCCCCC(C)=O
InChIInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
InChIKeyQQZOPKMRPOGIEB-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.77
Rot. Bonds3

About hexan-2-one

hexan-2-one (PubChem CID 11583) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is hexan-2-one.

Molecular Properties

Compound Namehexan-2-one
PubChem CID11583
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Namehexan-2-one
SMILESCCCCC(C)=O
InChIInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
InChIKeyQQZOPKMRPOGIEB-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of hexan-2-one?
The IUPAC name of hexan-2-one (CID 11583) is hexan-2-one.
What is the SMILES notation for hexan-2-one?
The canonical SMILES for hexan-2-one is CCCCC(C)=O.
What is the InChIKey of hexan-2-one?
The InChIKey is QQZOPKMRPOGIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3.
What are the key properties of hexan-2-one?
hexan-2-one has a molecular weight of 100.16 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-one is sourced from PubChem (CID 11583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).