benzene;pentan-3-one

C11H16O — CID 67378865

IUPACbenzene;pentan-3-one
SMILESCCC(=O)CC.c1ccccc1
InChIInChI=1S/C6H6.C5H10O/c1-2-4-6-5-3-1;1-3-5(6)4-2/h1-6H;3-4H2,1-2H3
InChIKeyGJSJZQZEDAUFBH-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.06
Rot. Bonds2

About benzene;pentan-3-one

benzene;pentan-3-one (PubChem CID 67378865) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is benzene;pentan-3-one.

Molecular Properties

Compound Namebenzene;pentan-3-one
PubChem CID67378865
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Namebenzene;pentan-3-one
SMILESCCC(=O)CC.c1ccccc1
InChIInChI=1S/C6H6.C5H10O/c1-2-4-6-5-3-1;1-3-5(6)4-2/h1-6H;3-4H2,1-2H3
InChIKeyGJSJZQZEDAUFBH-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;pentan-3-one?
The IUPAC name of benzene;pentan-3-one (CID 67378865) is benzene;pentan-3-one.
What is the SMILES notation for benzene;pentan-3-one?
The canonical SMILES for benzene;pentan-3-one is CCC(=O)CC.c1ccccc1.
What is the InChIKey of benzene;pentan-3-one?
The InChIKey is GJSJZQZEDAUFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H10O/c1-2-4-6-5-3-1;1-3-5(6)4-2/h1-6H;3-4H2,1-2H3.
What are the key properties of benzene;pentan-3-one?
benzene;pentan-3-one has a molecular weight of 164.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;pentan-3-one is sourced from PubChem (CID 67378865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).