docosane-2,21-dione

C22H42O2 — CID 537416

IUPACdocosane-2,21-dione
SMILESCC(=O)CCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C22H42O2/c1-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(2)24/h3-20H2,1-2H3
InChIKeyGTCYPQOMOUXWFK-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.19
Rot. Bonds19

About docosane-2,21-dione

docosane-2,21-dione (PubChem CID 537416) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is docosane-2,21-dione.

Molecular Properties

Compound Namedocosane-2,21-dione
PubChem CID537416
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namedocosane-2,21-dione
SMILESCC(=O)CCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C22H42O2/c1-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(2)24/h3-20H2,1-2H3
InChIKeyGTCYPQOMOUXWFK-UHFFFAOYSA-N
XLogP7.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentadecane-2,14-dione
CID 10966641
decan-2-one
CID 12741
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
21-hydroxyhenicosan-2-one
CID 153324955
19-hydroxynonadecan-2-one
CID 123829227
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
methanol;octan-2-one
CID 158579665
octan-2-one
CID 123231388

Frequently Asked Questions

What is the IUPAC name of docosane-2,21-dione?
The IUPAC name of docosane-2,21-dione (CID 537416) is docosane-2,21-dione.
What is the SMILES notation for docosane-2,21-dione?
The canonical SMILES for docosane-2,21-dione is CC(=O)CCCCCCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of docosane-2,21-dione?
The InChIKey is GTCYPQOMOUXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(2)24/h3-20H2,1-2H3.
What are the key properties of docosane-2,21-dione?
docosane-2,21-dione has a molecular weight of 338.58 g/mol, XLogP of 7.19, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosane-2,21-dione is sourced from PubChem (CID 537416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).