methyl 4-[(E)-5-bromopent-1-enyl]benzoate

C13H15BrO2 — CID 21108951

IUPACmethyl 4-[(E)-5-bromopent-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/CCCBr)cc1
InChIInChI=1S/C13H15BrO2/c1-16-13(15)12-8-6-11(7-9-12)5-3-2-4-10-14/h3,5-9H,2,4,10H2,1H3/b5-3+
InChIKeyYTIUGSNAKUTETR-HWKANZROSA-N
MW283.17 g/mol
LogP3.66
Rot. Bonds5

About methyl 4-[(E)-5-bromopent-1-enyl]benzoate

methyl 4-[(E)-5-bromopent-1-enyl]benzoate (PubChem CID 21108951) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is methyl 4-[(E)-5-bromopent-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-5-bromopent-1-enyl]benzoate
PubChem CID21108951
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Namemethyl 4-[(E)-5-bromopent-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/CCCBr)cc1
InChIInChI=1S/C13H15BrO2/c1-16-13(15)12-8-6-11(7-9-12)5-3-2-4-10-14/h3,5-9H,2,4,10H2,1H3/b5-3+
InChIKeyYTIUGSNAKUTETR-HWKANZROSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.66
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'}

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Related Compounds

methyl 4-(6-hydroxyhex-1-enyl)benzoate
CID 67163381
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169465710
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-5-bromopent-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-5-bromopent-1-enyl]benzoate (CID 21108951) is methyl 4-[(E)-5-bromopent-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-5-bromopent-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-5-bromopent-1-enyl]benzoate is COC(=O)c1ccc(/C=C/CCCBr)cc1.
What is the InChIKey of methyl 4-[(E)-5-bromopent-1-enyl]benzoate?
The InChIKey is YTIUGSNAKUTETR-HWKANZROSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-16-13(15)12-8-6-11(7-9-12)5-3-2-4-10-14/h3,5-9H,2,4,10H2,1H3/b5-3+.
What are the key properties of methyl 4-[(E)-5-bromopent-1-enyl]benzoate?
methyl 4-[(E)-5-bromopent-1-enyl]benzoate has a molecular weight of 283.17 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-5-bromopent-1-enyl]benzoate is sourced from PubChem (CID 21108951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).