methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate

C18H21BrO2 — CID 143647606

IUPACmethyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate
SMILESC=C/C(=C\C(Br)=C/C)CCCc1ccccc1C(=O)OC
InChIInChI=1S/C18H21BrO2/c1-4-14(13-16(19)5-2)9-8-11-15-10-6-7-12-17(15)18(20)21-3/h4-7,10,12-13H,1,8-9,11H2,2-3H3/b14-13+,16-5+
InChIKeyWDJHKHDMKNXEAQ-NSIMVMACSA-N
MW349.27 g/mol
LogP5.21
Rot. Bonds7

About methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate

methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate (PubChem CID 143647606) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate
PubChem CID143647606
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Namemethyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate
SMILESC=C/C(=C\C(Br)=C/C)CCCc1ccccc1C(=O)OC
InChIInChI=1S/C18H21BrO2/c1-4-14(13-16(19)5-2)9-8-11-15-10-6-7-12-17(15)18(20)21-3/h4-7,10,12-13H,1,8-9,11H2,2-3H3/b14-13+,16-5+
InChIKeyWDJHKHDMKNXEAQ-NSIMVMACSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-[(E)-5-methoxypent-4-enyl]benzoate
CID 70273794
methyl 2-(4,4-dimethoxybutyl)benzoate
CID 71465760
methane;methyl 2-propylbenzoate
CID 167647144
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 2-(2-oxohexyl)benzoate
CID 11128232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate?
The IUPAC name of methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate (CID 143647606) is methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate.
What is the SMILES notation for methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate?
The canonical SMILES for methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate is C=C/C(=C\C(Br)=C/C)CCCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate?
The InChIKey is WDJHKHDMKNXEAQ-NSIMVMACSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-4-14(13-16(19)5-2)9-8-11-15-10-6-7-12-17(15)18(20)21-3/h4-7,10,12-13H,1,8-9,11H2,2-3H3/b14-13+,16-5+.
What are the key properties of methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate?
methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate has a molecular weight of 349.27 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate is sourced from PubChem (CID 143647606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).