methyl (Z)-5-(2-bromophenyl)pent-3-enoate

C12H13BrO2 — CID 117267944

IUPACmethyl (Z)-5-(2-bromophenyl)pent-3-enoate
SMILESCOC(=O)C/C=C\Cc1ccccc1Br
InChIInChI=1S/C12H13BrO2/c1-15-12(14)9-5-3-7-10-6-2-4-8-11(10)13/h2-6,8H,7,9H2,1H3/b5-3-
InChIKeyRUKSBVLICNHVIR-HYXAFXHYSA-N
MW269.14 g/mol
LogP3.11
Rot. Bonds4

About methyl (Z)-5-(2-bromophenyl)pent-3-enoate

methyl (Z)-5-(2-bromophenyl)pent-3-enoate (PubChem CID 117267944) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is methyl (Z)-5-(2-bromophenyl)pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-(2-bromophenyl)pent-3-enoate
PubChem CID117267944
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Namemethyl (Z)-5-(2-bromophenyl)pent-3-enoate
SMILESCOC(=O)C/C=C\Cc1ccccc1Br
InChIInChI=1S/C12H13BrO2/c1-15-12(14)9-5-3-7-10-6-2-4-8-11(10)13/h2-6,8H,7,9H2,1H3/b5-3-
InChIKeyRUKSBVLICNHVIR-HYXAFXHYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-(2-bromophenyl)pent-3-enoate?
The IUPAC name of methyl (Z)-5-(2-bromophenyl)pent-3-enoate (CID 117267944) is methyl (Z)-5-(2-bromophenyl)pent-3-enoate.
What is the SMILES notation for methyl (Z)-5-(2-bromophenyl)pent-3-enoate?
The canonical SMILES for methyl (Z)-5-(2-bromophenyl)pent-3-enoate is COC(=O)C/C=C\Cc1ccccc1Br.
What is the InChIKey of methyl (Z)-5-(2-bromophenyl)pent-3-enoate?
The InChIKey is RUKSBVLICNHVIR-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-15-12(14)9-5-3-7-10-6-2-4-8-11(10)13/h2-6,8H,7,9H2,1H3/b5-3-.
What are the key properties of methyl (Z)-5-(2-bromophenyl)pent-3-enoate?
methyl (Z)-5-(2-bromophenyl)pent-3-enoate has a molecular weight of 269.14 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-(2-bromophenyl)pent-3-enoate is sourced from PubChem (CID 117267944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).