undecan-2-one

C11H22O — CID 8163

IUPACundecan-2-one
SMILESCCCCCCCCCC(C)=O
InChIInChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
InChIKeyKYWIYKKSMDLRDC-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.72
Rot. Bonds8

About undecan-2-one

undecan-2-one (PubChem CID 8163) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is undecan-2-one.

Molecular Properties

Compound Nameundecan-2-one
PubChem CID8163
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Nameundecan-2-one
SMILESCCCCCCCCCC(C)=O
InChIInChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
InChIKeyKYWIYKKSMDLRDC-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undecan-2-one?
The IUPAC name of undecan-2-one (CID 8163) is undecan-2-one.
What is the SMILES notation for undecan-2-one?
The canonical SMILES for undecan-2-one is CCCCCCCCCC(C)=O.
What is the InChIKey of undecan-2-one?
The InChIKey is KYWIYKKSMDLRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3.
What are the key properties of undecan-2-one?
undecan-2-one has a molecular weight of 170.30 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-2-one is sourced from PubChem (CID 8163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).