hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate

C15H15IO2 — CID 101159319

IUPAChex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate
SMILESC#CCCCCOC(=O)c1ccccc1/C=C/I
InChIInChI=1S/C15H15IO2/c1-2-3-4-7-12-18-15(17)14-9-6-5-8-13(14)10-11-16/h1,5-6,8-11H,3-4,7,12H2/b11-10+
InChIKeyJXMJZAOWQMNRMZ-ZHACJKMWSA-N
MW354.19 g/mol
LogP4.05
Rot. Bonds6

About hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate

hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate (PubChem CID 101159319) has the molecular formula C15H15IO2 and a molecular weight of 354.19 g/mol. Its IUPAC name is hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate.

Molecular Properties

Compound Namehex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate
PubChem CID101159319
Molecular FormulaC15H15IO2
Molecular Weight354.19 g/mol
Exact Mass354.01
IUPAC Namehex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate
SMILESC#CCCCCOC(=O)c1ccccc1/C=C/I
InChIInChI=1S/C15H15IO2/c1-2-3-4-7-12-18-15(17)14-9-6-5-8-13(14)10-11-16/h1,5-6,8-11H,3-4,7,12H2/b11-10+
InChIKeyJXMJZAOWQMNRMZ-ZHACJKMWSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pent-4-ynyl 2-fluorobenzoate
CID 87443524
hept-6-ynyl 2-methylbenzoate
CID 75450728
hex-5-ynyl 4-chlorobenzoate
CID 154718815
pent-4-ynyl 3-fluorobenzoate
CID 87443058
decyl 2-ethenylbenzoate
CID 139672721
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782
dodec-9-ynyl 2-chlorobenzoate
CID 530513
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate?
The IUPAC name of hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate (CID 101159319) is hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate.
What is the SMILES notation for hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate?
The canonical SMILES for hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate is C#CCCCCOC(=O)c1ccccc1/C=C/I.
What is the InChIKey of hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate?
The InChIKey is JXMJZAOWQMNRMZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H15IO2/c1-2-3-4-7-12-18-15(17)14-9-6-5-8-13(14)10-11-16/h1,5-6,8-11H,3-4,7,12H2/b11-10+.
What are the key properties of hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate?
hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate has a molecular weight of 354.19 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate is sourced from PubChem (CID 101159319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).