docosanoic acid;gallane

C22H47GaO2 — CID 175575913

IUPACdocosanoic acid;gallane
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.[GaH3]
InChIInChI=1S/C22H44O2.Ga.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;;;;/h2-21H2,1H3,(H,23,24);;;;
InChIKeyTVUMPZLUQRCOGU-UHFFFAOYSA-N
MW413.34 g/mol
LogP6.71
Rot. Bonds20

About docosanoic acid;gallane

docosanoic acid;gallane (PubChem CID 175575913) has the molecular formula C22H47GaO2 and a molecular weight of 413.34 g/mol. Its IUPAC name is docosanoic acid;gallane.

Molecular Properties

Compound Namedocosanoic acid;gallane
PubChem CID175575913
Molecular FormulaC22H47GaO2
Molecular Weight413.34 g/mol
Exact Mass412.28
IUPAC Namedocosanoic acid;gallane
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.[GaH3]
InChIInChI=1S/C22H44O2.Ga.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;;;;/h2-21H2,1H3,(H,23,24);;;;
InChIKeyTVUMPZLUQRCOGU-UHFFFAOYSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

gallane;octanoic acid
CID 173230632
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;gallane?
The IUPAC name of docosanoic acid;gallane (CID 175575913) is docosanoic acid;gallane.
What is the SMILES notation for docosanoic acid;gallane?
The canonical SMILES for docosanoic acid;gallane is CCCCCCCCCCCCCCCCCCCCCC(=O)O.[GaH3].
What is the InChIKey of docosanoic acid;gallane?
The InChIKey is TVUMPZLUQRCOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.Ga.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;;;;/h2-21H2,1H3,(H,23,24);;;;.
What are the key properties of docosanoic acid;gallane?
docosanoic acid;gallane has a molecular weight of 413.34 g/mol, XLogP of 6.71, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;gallane is sourced from PubChem (CID 175575913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).