5-phenylpent-1-en-3-yl 2-iodoacetate

C13H15IO2 — CID 132521058

IUPAC5-phenylpent-1-en-3-yl 2-iodoacetate
SMILESC=CC(CCc1ccccc1)OC(=O)CI
InChIInChI=1S/C13H15IO2/c1-2-12(16-13(15)10-14)9-8-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2
InChIKeyXRHRQDOHLAIGHX-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.15
Rot. Bonds6

About 5-phenylpent-1-en-3-yl 2-iodoacetate

5-phenylpent-1-en-3-yl 2-iodoacetate (PubChem CID 132521058) has the molecular formula C13H15IO2 and a molecular weight of 330.17 g/mol. Its IUPAC name is 5-phenylpent-1-en-3-yl 2-iodoacetate.

Molecular Properties

Compound Name5-phenylpent-1-en-3-yl 2-iodoacetate
PubChem CID132521058
Molecular FormulaC13H15IO2
Molecular Weight330.17 g/mol
Exact Mass330.01
IUPAC Name5-phenylpent-1-en-3-yl 2-iodoacetate
SMILESC=CC(CCc1ccccc1)OC(=O)CI
InChIInChI=1S/C13H15IO2/c1-2-12(16-13(15)10-14)9-8-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2
InChIKeyXRHRQDOHLAIGHX-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate
CID 134858093
5-phenylpent-1-en-3-yl 2-bromopropanoate
CID 139257461
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
5-phenylpent-1-en-3-yl N-(4-methylphenyl)sulfonylcarbamate
CID 102001467
(1-chloro-3-phenylpropyl) prop-2-enoate
CID 174849887
S-(5-phenylpent-1-en-3-yl) ethanethioate
CID 15536305
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
1-[(E)-1-phenylhex-4-en-3-yl]oxyethyl acetate
CID 11832226
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid
CID 22594836
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866

Frequently Asked Questions

What is the IUPAC name of 5-phenylpent-1-en-3-yl 2-iodoacetate?
The IUPAC name of 5-phenylpent-1-en-3-yl 2-iodoacetate (CID 132521058) is 5-phenylpent-1-en-3-yl 2-iodoacetate.
What is the SMILES notation for 5-phenylpent-1-en-3-yl 2-iodoacetate?
The canonical SMILES for 5-phenylpent-1-en-3-yl 2-iodoacetate is C=CC(CCc1ccccc1)OC(=O)CI.
What is the InChIKey of 5-phenylpent-1-en-3-yl 2-iodoacetate?
The InChIKey is XRHRQDOHLAIGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO2/c1-2-12(16-13(15)10-14)9-8-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2.
What are the key properties of 5-phenylpent-1-en-3-yl 2-iodoacetate?
5-phenylpent-1-en-3-yl 2-iodoacetate has a molecular weight of 330.17 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpent-1-en-3-yl 2-iodoacetate is sourced from PubChem (CID 132521058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).