5-bromopentyl 4-ethenylbenzoate

C14H17BrO2 — CID 54019940

IUPAC5-bromopentyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCCCBr)cc1
InChIInChI=1S/C14H17BrO2/c1-2-12-6-8-13(9-7-12)14(16)17-11-5-3-4-10-15/h2,6-9H,1,3-5,10-11H2
InChIKeyKYFLMGADILEETH-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.05
Rot. Bonds7

About 5-bromopentyl 4-ethenylbenzoate

5-bromopentyl 4-ethenylbenzoate (PubChem CID 54019940) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 5-bromopentyl 4-ethenylbenzoate.

Molecular Properties

Compound Name5-bromopentyl 4-ethenylbenzoate
PubChem CID54019940
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name5-bromopentyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCCCBr)cc1
InChIInChI=1S/C14H17BrO2/c1-2-12-6-8-13(9-7-12)14(16)17-11-5-3-4-10-15/h2,6-9H,1,3-5,10-11H2
InChIKeyKYFLMGADILEETH-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.05
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

hexyl 4-ethenylbenzoate
CID 12541506
4-(2-chloroethoxy)butyl 4-ethenylbenzoate
CID 57236268
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate
CID 130380816
4-diethoxysilylbutyl 4-ethenylbenzoate
CID 175332741
5-bromopentyl 4-methoxybenzoate
CID 164687331
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
[(4R)-4-(4-ethenylbenzoyl)oxypentyl] 4-ethenylbenzoate
CID 101015957
[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate
CID 91123123
11-bromoundecyl 4-cyanobenzoate
CID 56605379
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927

Frequently Asked Questions

What is the IUPAC name of 5-bromopentyl 4-ethenylbenzoate?
The IUPAC name of 5-bromopentyl 4-ethenylbenzoate (CID 54019940) is 5-bromopentyl 4-ethenylbenzoate.
What is the SMILES notation for 5-bromopentyl 4-ethenylbenzoate?
The canonical SMILES for 5-bromopentyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCCCCCBr)cc1.
What is the InChIKey of 5-bromopentyl 4-ethenylbenzoate?
The InChIKey is KYFLMGADILEETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-2-12-6-8-13(9-7-12)14(16)17-11-5-3-4-10-15/h2,6-9H,1,3-5,10-11H2.
What are the key properties of 5-bromopentyl 4-ethenylbenzoate?
5-bromopentyl 4-ethenylbenzoate has a molecular weight of 297.19 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl 4-ethenylbenzoate is sourced from PubChem (CID 54019940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).