18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid

C23H31BrO3 — CID 71446693

IUPAC18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid
SMILESCCCC=CC(Br)=CC(O)CCCCCCC=CC#CC#CCCC(=O)O
InChIInChI=1S/C23H31BrO3/c1-2-3-14-17-21(24)20-22(25)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23(26)27/h4-5,14,17,20,22,25H,2-3,6,8,10,12,15-16,18-19H2,1H3,(H,26,27)
InChIKeyOPRGCPSNLIJMIG-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.75
Rot. Bonds13

About 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid

18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid (PubChem CID 71446693) has the molecular formula C23H31BrO3 and a molecular weight of 435.40 g/mol. Its IUPAC name is 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid.

Molecular Properties

Compound Name18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid
PubChem CID71446693
Molecular FormulaC23H31BrO3
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid
SMILESCCCC=CC(Br)=CC(O)CCCCCCC=CC#CC#CCCC(=O)O
InChIInChI=1S/C23H31BrO3/c1-2-3-14-17-21(24)20-22(25)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23(26)27/h4-5,14,17,20,22,25H,2-3,6,8,10,12,15-16,18-19H2,1H3,(H,26,27)
InChIKeyOPRGCPSNLIJMIG-UHFFFAOYSA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid
CID 125496148
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
methyl octadec-5-en-7,9-diynoate
CID 72729837
(Z,17R,18R)-17,18-dihydroxyicos-5-enoic acid
CID 131704448
(E)-tetracos-20-enoic acid
CID 171117693
(E)-undec-7-enoic acid
CID 5312729
12-hex-1-ynoxyoctadec-9-enoic acid
CID 174877804
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(E)-9,12,13-trihydroxyoctadec-2-enoic acid
CID 87252445
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635

Frequently Asked Questions

What is the IUPAC name of 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid?
The IUPAC name of 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid (CID 71446693) is 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid.
What is the SMILES notation for 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid?
The canonical SMILES for 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid is CCCC=CC(Br)=CC(O)CCCCCCC=CC#CC#CCCC(=O)O.
What is the InChIKey of 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid?
The InChIKey is OPRGCPSNLIJMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO3/c1-2-3-14-17-21(24)20-22(25)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23(26)27/h4-5,14,17,20,22,25H,2-3,6,8,10,12,15-16,18-19H2,1H3,(H,26,27).
What are the key properties of 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid?
18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid has a molecular weight of 435.40 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid is sourced from PubChem (CID 71446693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).