[(E)-5-iodopent-4-enyl] benzoate

C12H13IO2 — CID 102327620

IUPAC[(E)-5-iodopent-4-enyl] benzoate
SMILESO=C(OCCC/C=C/I)c1ccccc1
InChIInChI=1S/C12H13IO2/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2/b9-5+
InChIKeyBPNSPFFXOZSKNF-WEVVVXLNSA-N
MW316.14 g/mol
LogP3.57
Rot. Bonds5

About [(E)-5-iodopent-4-enyl] benzoate

[(E)-5-iodopent-4-enyl] benzoate (PubChem CID 102327620) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is [(E)-5-iodopent-4-enyl] benzoate.

Molecular Properties

Compound Name[(E)-5-iodopent-4-enyl] benzoate
PubChem CID102327620
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name[(E)-5-iodopent-4-enyl] benzoate
SMILESO=C(OCCC/C=C/I)c1ccccc1
InChIInChI=1S/C12H13IO2/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2/b9-5+
InChIKeyBPNSPFFXOZSKNF-WEVVVXLNSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-6-oxohex-4-enyl] benzoate
CID 102059213
20-oxoicos-10-enyl benzoate
CID 168984683
5-oxopentyl benzoate
CID 569875
[(E)-11-oxoundec-9-enyl] benzoate
CID 11108985
(111C)butyl benzoate
CID 11994383
[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-aminopropyl benzoate;ethane
CID 144783067
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
hex-5-enyl benzoate
CID 22088320
12-chlorododecyl benzoate
CID 89400525

Frequently Asked Questions

What is the IUPAC name of [(E)-5-iodopent-4-enyl] benzoate?
The IUPAC name of [(E)-5-iodopent-4-enyl] benzoate (CID 102327620) is [(E)-5-iodopent-4-enyl] benzoate.
What is the SMILES notation for [(E)-5-iodopent-4-enyl] benzoate?
The canonical SMILES for [(E)-5-iodopent-4-enyl] benzoate is O=C(OCCC/C=C/I)c1ccccc1.
What is the InChIKey of [(E)-5-iodopent-4-enyl] benzoate?
The InChIKey is BPNSPFFXOZSKNF-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H13IO2/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2/b9-5+.
What are the key properties of [(E)-5-iodopent-4-enyl] benzoate?
[(E)-5-iodopent-4-enyl] benzoate has a molecular weight of 316.14 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-iodopent-4-enyl] benzoate is sourced from PubChem (CID 102327620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).