methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate

C17H25BrO2 — CID 143217033

IUPACmethyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
SMILESCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CBr
InChIInChI=1S/C17H25BrO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-3,6-9,12,14H,4-5,10-11,13,15-16H2,1H3/b3-2-,8-6-,9-7-,14-12-
InChIKeyHGLUICZUNUJXKP-BZUXQQDJSA-N
MW341.29 g/mol
LogP5.12
Rot. Bonds11

About methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate

methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate (PubChem CID 143217033) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
PubChem CID143217033
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Namemethyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
SMILESCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CBr
InChIInChI=1S/C17H25BrO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-3,6-9,12,14H,4-5,10-11,13,15-16H2,1H3/b3-2-,8-6-,9-7-,14-12-
InChIKeyHGLUICZUNUJXKP-BZUXQQDJSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate with MolForge

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Related Compounds

methyl (5Z,8E)-9-iodonona-5,8-dienoate
CID 14464864
(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl (5Z,8Z,11Z)-15-hydroxypentadeca-5,8,11-trienoate
CID 122579422
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (5Z,8Z,11Z,14Z)-20-fluoroicosa-5,8,11,14-tetraenoate
CID 10449696
methyl dodeca-6,9-dienoate
CID 123311078
methyl (6Z,9Z,12Z)-15-hydroxypentadeca-6,9,12-trienoate
CID 66558829
methyl icosa-8,11,14-trienoate
CID 519411
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl hexadeca-9,12-dienoate
CID 549033

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate?
The IUPAC name of methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate (CID 143217033) is methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate.
What is the SMILES notation for methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate?
The canonical SMILES for methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate is COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CBr.
What is the InChIKey of methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate?
The InChIKey is HGLUICZUNUJXKP-BZUXQQDJSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-3,6-9,12,14H,4-5,10-11,13,15-16H2,1H3/b3-2-,8-6-,9-7-,14-12-.
What are the key properties of methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate?
methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate has a molecular weight of 341.29 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate is sourced from PubChem (CID 143217033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).