methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

C19H21BrO2 — CID 23427691

IUPACmethyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate
SMILESCOC(=O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br
InChIInChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,18-16+
InChIKeyNJEMPHLDPZLATA-GSQCLYJKSA-N
MW361.28 g/mol
LogP4.37
Rot. Bonds7

About methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate (PubChem CID 23427691) has the molecular formula C19H21BrO2 and a molecular weight of 361.28 g/mol. Its IUPAC name is methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate.

Molecular Properties

Compound Namemethyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate
PubChem CID23427691
Molecular FormulaC19H21BrO2
Molecular Weight361.28 g/mol
Exact Mass360.07
IUPAC Namemethyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate
SMILESCOC(=O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br
InChIInChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,18-16+
InChIKeyNJEMPHLDPZLATA-GSQCLYJKSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate?
The IUPAC name of methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate (CID 23427691) is methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate.
What is the SMILES notation for methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate?
The canonical SMILES for methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate is COC(=O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br.
What is the InChIKey of methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate?
The InChIKey is NJEMPHLDPZLATA-GSQCLYJKSA-N. The full InChI is InChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,18-16+.
What are the key properties of methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate?
methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate has a molecular weight of 361.28 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate is sourced from PubChem (CID 23427691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).