pentan-2-one

C5H10O — CID 7895

IUPACpentan-2-one
SMILESCCCC(C)=O
InChIInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKeyXNLICIUVMPYHGG-UHFFFAOYSA-N
MW86.13 g/mol
LogP1.38
Rot. Bonds2

About pentan-2-one

pentan-2-one (PubChem CID 7895) has the molecular formula C5H10O and a molecular weight of 86.13 g/mol. Its IUPAC name is pentan-2-one.

Molecular Properties

Compound Namepentan-2-one
PubChem CID7895
Molecular FormulaC5H10O
Molecular Weight86.13 g/mol
Exact Mass86.07
IUPAC Namepentan-2-one
SMILESCCCC(C)=O
InChIInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKeyXNLICIUVMPYHGG-UHFFFAOYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.13
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pentan-2-one?
The IUPAC name of pentan-2-one (CID 7895) is pentan-2-one.
What is the SMILES notation for pentan-2-one?
The canonical SMILES for pentan-2-one is CCCC(C)=O.
What is the InChIKey of pentan-2-one?
The InChIKey is XNLICIUVMPYHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3.
What are the key properties of pentan-2-one?
pentan-2-one has a molecular weight of 86.13 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-one is sourced from PubChem (CID 7895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).