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

C24H31BrO2 — CID 71726777

IUPACethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
SMILESCCOC(=O)CCCCCCCC#CC#CCCCC/C=C/C#C/C=C/Br
InChIInChI=1S/C24H31BrO2/c1-2-27-24(26)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25/h13,15,21,23H,2,5,7,9-12,14,16,18,20,22H2,1H3/b15-13+,23-21+
InChIKeyDRKSLRNHKQJHAR-IDQXUSCUSA-N
MW431.41 g/mol
LogP6.32
Rot. Bonds12

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

ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate (PubChem CID 71726777) has the molecular formula C24H31BrO2 and a molecular weight of 431.41 g/mol. Its IUPAC name is ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate.

Molecular Properties

Compound Nameethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
PubChem CID71726777
Molecular FormulaC24H31BrO2
Molecular Weight431.41 g/mol
Exact Mass430.15
IUPAC Nameethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
SMILESCCOC(=O)CCCCCCCC#CC#CCCCC/C=C/C#C/C=C/Br
InChIInChI=1S/C24H31BrO2/c1-2-27-24(26)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25/h13,15,21,23H,2,5,7,9-12,14,16,18,20,22H2,1H3/b15-13+,23-21+
InChIKeyDRKSLRNHKQJHAR-IDQXUSCUSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 56.32
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 (E)-11-iodoundec-10-enoate
CID 100951018
[(E)-non-5-en-7-ynyl] pentadec-13-ynoate
CID 177475657
methyl octadec-5-en-7,9-diynoate
CID 72729837
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate
CID 100918358
CID 175771564
CID 175771564
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl octadeca-9,11-dienoate
CID 71333061
diethyl icosanedioate
CID 5058538
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637

Frequently Asked Questions

What is the IUPAC name of ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
The IUPAC name of ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate (CID 71726777) is ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate.
What is the SMILES notation for ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
The canonical SMILES for ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate is CCOC(=O)CCCCCCCC#CC#CCCCC/C=C/C#C/C=C/Br.
What is the InChIKey of ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
The InChIKey is DRKSLRNHKQJHAR-IDQXUSCUSA-N. The full InChI is InChI=1S/C24H31BrO2/c1-2-27-24(26)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25/h13,15,21,23H,2,5,7,9-12,14,16,18,20,22H2,1H3/b15-13+,23-21+.
What are the key properties of ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate?
ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate has a molecular weight of 431.41 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate is sourced from PubChem (CID 71726777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).