(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid

C18H21BrO2 — CID 102213703

IUPAC(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid
SMILESO=C(O)CCC/C=C\C#C/C=C/CCCCC#C/C=C/Br
InChIInChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,8,10,15,17H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,10-8-,17-15+
InChIKeyZNKRCGJTYRACDZ-WJWGSRHGSA-N
MW349.27 g/mol
LogP4.83
Rot. Bonds8

About (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid

(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid (PubChem CID 102213703) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid.

Molecular Properties

Compound Name(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid
PubChem CID102213703
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid
SMILESO=C(O)CCC/C=C\C#C/C=C/CCCCC#C/C=C/Br
InChIInChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,8,10,15,17H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,10-8-,17-15+
InChIKeyZNKRCGJTYRACDZ-WJWGSRHGSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
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Frequently Asked Questions

What is the IUPAC name of (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid?
The IUPAC name of (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid (CID 102213703) is (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid.
What is the SMILES notation for (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid?
The canonical SMILES for (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid is O=C(O)CCC/C=C\C#C/C=C/CCCCC#C/C=C/Br.
What is the InChIKey of (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid?
The InChIKey is ZNKRCGJTYRACDZ-WJWGSRHGSA-N. The full InChI is InChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,8,10,15,17H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,10-8-,17-15+.
What are the key properties of (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid?
(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid has a molecular weight of 349.27 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid is sourced from PubChem (CID 102213703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).