hexan-3-one

C6H11O+ — CID 135973484

IUPAChexan-3-one
SMILES[CH2+]CC(=O)CCC
InChIInChI=1S/C6H11O/c1-3-5-6(7)4-2/h2-5H2,1H3/q+1
InChIKeyLNUYKFLZXDRUIB-UHFFFAOYSA-N
MW99.15 g/mol
LogP1.58
Rot. Bonds3

About hexan-3-one

hexan-3-one (PubChem CID 135973484) has the molecular formula C6H11O+ and a molecular weight of 99.15 g/mol. Its IUPAC name is hexan-3-one.

Molecular Properties

Compound Namehexan-3-one
PubChem CID135973484
Molecular FormulaC6H11O+
Molecular Weight99.15 g/mol
Exact Mass99.08
IUPAC Namehexan-3-one
SMILES[CH2+]CC(=O)CCC
InChIInChI=1S/C6H11O/c1-3-5-6(7)4-2/h2-5H2,1H3/q+1
InChIKeyLNUYKFLZXDRUIB-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.15
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexan-3-one?
The IUPAC name of hexan-3-one (CID 135973484) is hexan-3-one.
What is the SMILES notation for hexan-3-one?
The canonical SMILES for hexan-3-one is [CH2+]CC(=O)CCC.
What is the InChIKey of hexan-3-one?
The InChIKey is LNUYKFLZXDRUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O/c1-3-5-6(7)4-2/h2-5H2,1H3/q+1.
What are the key properties of hexan-3-one?
hexan-3-one has a molecular weight of 99.15 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-one is sourced from PubChem (CID 135973484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).