methyl (E)-18-bromononadec-17-en-5,7,15-triynoate

C20H25BrO2 — CID 10317438

IUPACmethyl (E)-18-bromononadec-17-en-5,7,15-triynoate
SMILESCOC(=O)CCCC#CC#CCCCCCCC#C/C=C(\C)Br
InChIInChI=1S/C20H25BrO2/c1-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23-2/h17H,3-5,7,9,11,14,16,18H2,1-2H3/b19-17+
InChIKeyYXIMAFXRHHLQGO-HTXNQAPBSA-N
MW377.32 g/mol
LogP4.98
Rot. Bonds8

About methyl (E)-18-bromononadec-17-en-5,7,15-triynoate

methyl (E)-18-bromononadec-17-en-5,7,15-triynoate (PubChem CID 10317438) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is methyl (E)-18-bromononadec-17-en-5,7,15-triynoate.

Molecular Properties

Compound Namemethyl (E)-18-bromononadec-17-en-5,7,15-triynoate
PubChem CID10317438
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Namemethyl (E)-18-bromononadec-17-en-5,7,15-triynoate
SMILESCOC(=O)CCCC#CC#CCCCCCCC#C/C=C(\C)Br
InChIInChI=1S/C20H25BrO2/c1-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23-2/h17H,3-5,7,9,11,14,16,18H2,1-2H3/b19-17+
InChIKeyYXIMAFXRHHLQGO-HTXNQAPBSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.98
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

(E)-18-bromononadec-17-en-5,7,15-triynoic acid
CID 10067255
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl octadec-5-en-7,9-diynoate
CID 72729837
methyl octadec-9-ynoate
CID 534587
methyl 12-oxododec-8-ynoate
CID 131858509
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
CID 134977491
methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
CID 177446040

Frequently Asked Questions

What is the IUPAC name of methyl (E)-18-bromononadec-17-en-5,7,15-triynoate?
The IUPAC name of methyl (E)-18-bromononadec-17-en-5,7,15-triynoate (CID 10317438) is methyl (E)-18-bromononadec-17-en-5,7,15-triynoate.
What is the SMILES notation for methyl (E)-18-bromononadec-17-en-5,7,15-triynoate?
The canonical SMILES for methyl (E)-18-bromononadec-17-en-5,7,15-triynoate is COC(=O)CCCC#CC#CCCCCCCC#C/C=C(\C)Br.
What is the InChIKey of methyl (E)-18-bromononadec-17-en-5,7,15-triynoate?
The InChIKey is YXIMAFXRHHLQGO-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H25BrO2/c1-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23-2/h17H,3-5,7,9,11,14,16,18H2,1-2H3/b19-17+.
What are the key properties of methyl (E)-18-bromononadec-17-en-5,7,15-triynoate?
methyl (E)-18-bromononadec-17-en-5,7,15-triynoate has a molecular weight of 377.32 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-18-bromononadec-17-en-5,7,15-triynoate is sourced from PubChem (CID 10317438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).