docosanoic acid;ethene;hydrate

C24H50O3 — CID 172812144

IUPACdocosanoic acid;ethene;hydrate
SMILESC=C.CCCCCCCCCCCCCCCCCCCCCC(=O)O.O
InChIInChI=1S/C22H44O2.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2;/h2-21H2,1H3,(H,23,24);1-2H2;1H2
InChIKeyCBTUEPJTQMTHOE-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.87
Rot. Bonds20

About docosanoic acid;ethene;hydrate

docosanoic acid;ethene;hydrate (PubChem CID 172812144) has the molecular formula C24H50O3 and a molecular weight of 386.66 g/mol. Its IUPAC name is docosanoic acid;ethene;hydrate.

Molecular Properties

Compound Namedocosanoic acid;ethene;hydrate
PubChem CID172812144
Molecular FormulaC24H50O3
Molecular Weight386.66 g/mol
Exact Mass386.38
IUPAC Namedocosanoic acid;ethene;hydrate
SMILESC=C.CCCCCCCCCCCCCCCCCCCCCC(=O)O.O
InChIInChI=1S/C22H44O2.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2;/h2-21H2,1H3,(H,23,24);1-2H2;1H2
InChIKeyCBTUEPJTQMTHOE-UHFFFAOYSA-N
XLogP7.87
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethene;pentadecanoic acid
CID 158692309
ethene;bis(octadecanoic acid)
CID 158437449
ethene;bis(hexadecanoic acid)
CID 159407360
octadecanoic acid;hydrate
CID 86588300
CID 6328046
CID 6328046
CID 6335315
CID 6335315
octadecanoic acid;titanium;trihydrate
CID 153488689
bis(octanoic acid);tellane;hydrate
CID 175440468
docosanoic acid;tetradecane
CID 157248197
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;ethene;hydrate?
The IUPAC name of docosanoic acid;ethene;hydrate (CID 172812144) is docosanoic acid;ethene;hydrate.
What is the SMILES notation for docosanoic acid;ethene;hydrate?
The canonical SMILES for docosanoic acid;ethene;hydrate is C=C.CCCCCCCCCCCCCCCCCCCCCC(=O)O.O.
What is the InChIKey of docosanoic acid;ethene;hydrate?
The InChIKey is CBTUEPJTQMTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2;/h2-21H2,1H3,(H,23,24);1-2H2;1H2.
What are the key properties of docosanoic acid;ethene;hydrate?
docosanoic acid;ethene;hydrate has a molecular weight of 386.66 g/mol, XLogP of 7.87, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;ethene;hydrate is sourced from PubChem (CID 172812144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).