docosan-2-one

C22H44O — CID 522660

IUPACdocosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C22H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)23/h3-21H2,1-2H3
InChIKeyTWBHLKOHVHGYGC-UHFFFAOYSA-N
MW324.59 g/mol
LogP8.01
Rot. Bonds19

About docosan-2-one

docosan-2-one (PubChem CID 522660) has the molecular formula C22H44O and a molecular weight of 324.59 g/mol. Its IUPAC name is docosan-2-one.

Molecular Properties

Compound Namedocosan-2-one
PubChem CID522660
Molecular FormulaC22H44O
Molecular Weight324.59 g/mol
Exact Mass324.34
IUPAC Namedocosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C22H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)23/h3-21H2,1-2H3
InChIKeyTWBHLKOHVHGYGC-UHFFFAOYSA-N
XLogP8.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.59
LogP ≤ 58.01
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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Related Compounds

octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
sodium;ethane;heptadecan-2-one
CID 167668217
formaldehyde;octan-2-one
CID 22056500
molybdenum;octan-2-one;hydrate
CID 174900945

Frequently Asked Questions

What is the IUPAC name of docosan-2-one?
The IUPAC name of docosan-2-one (CID 522660) is docosan-2-one.
What is the SMILES notation for docosan-2-one?
The canonical SMILES for docosan-2-one is CCCCCCCCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of docosan-2-one?
The InChIKey is TWBHLKOHVHGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)23/h3-21H2,1-2H3.
What are the key properties of docosan-2-one?
docosan-2-one has a molecular weight of 324.59 g/mol, XLogP of 8.01, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosan-2-one is sourced from PubChem (CID 522660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).