potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate

C22H26BrKO2 — CID 71726776

IUPACpotassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
SMILESO=C([O-])CCCCCCCC#CC#CCCCC/C=C/C#C/C=C/Br.[K+]
InChIInChI=1S/C22H27BrO2.K/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25;/h11,13,19,21H,3,5,7-10,12,14,16,18,20H2,(H,24,25);/q;+1/p-1/b13-11+,21-19+;
InChIKeyMGOYYBZASYSEKE-JHRYNHHSSA-M
MW441.45 g/mol
LogP1.51
Rot. Bonds11

About potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate

potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate (PubChem CID 71726776) has the molecular formula C22H26BrKO2 and a molecular weight of 441.45 g/mol. Its IUPAC name is potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate.

Molecular Properties

Compound Namepotassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
PubChem CID71726776
Molecular FormulaC22H26BrKO2
Molecular Weight441.45 g/mol
Exact Mass440.08
IUPAC Namepotassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
SMILESO=C([O-])CCCCCCCC#CC#CCCCC/C=C/C#C/C=C/Br.[K+]
InChIInChI=1S/C22H27BrO2.K/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25;/h11,13,19,21H,3,5,7-10,12,14,16,18,20H2,(H,24,25);/q;+1/p-1/b13-11+,21-19+;
InChIKeyMGOYYBZASYSEKE-JHRYNHHSSA-M
XLogP1.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
CID 71726777
(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid
CID 102213703
(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol
CID 11141768
dodeca-5,7-diynedioate
CID 7019580
(E)-octadec-7-en-9,11-diyne
CID 101092836
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
dipotassium;octadecanedioate
CID 141466899
methyl octadec-5-en-7,9-diynoate
CID 72729837
zinc bis(octadeca-5,7-diynoate)
CID 21264952
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
(E)-octadec-13-enoate
CID 19042742

Frequently Asked Questions

What is the IUPAC name of potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
The IUPAC name of potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate (CID 71726776) is potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate.
What is the SMILES notation for potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
The canonical SMILES for potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate is O=C([O-])CCCCCCCC#CC#CCCCC/C=C/C#C/C=C/Br.[K+].
What is the InChIKey of potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
The InChIKey is MGOYYBZASYSEKE-JHRYNHHSSA-M. The full InChI is InChI=1S/C22H27BrO2.K/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25;/h11,13,19,21H,3,5,7-10,12,14,16,18,20H2,(H,24,25);/q;+1/p-1/b13-11+,21-19+;.
What are the key properties of potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate has a molecular weight of 441.45 g/mol, XLogP of 1.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate is sourced from PubChem (CID 71726776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).