4-(4-iodophenyl)butyl acetate

C12H15IO2 — CID 67358099

IUPAC4-(4-iodophenyl)butyl acetate
SMILESCC(=O)OCCCCc1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-10(14)15-9-3-2-4-11-5-7-12(13)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyBZDSTAHIXANUAZ-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.18
Rot. Bonds5

About 4-(4-iodophenyl)butyl acetate

4-(4-iodophenyl)butyl acetate (PubChem CID 67358099) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 4-(4-iodophenyl)butyl acetate.

Molecular Properties

Compound Name4-(4-iodophenyl)butyl acetate
PubChem CID67358099
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name4-(4-iodophenyl)butyl acetate
SMILESCC(=O)OCCCCc1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-10(14)15-9-3-2-4-11-5-7-12(13)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyBZDSTAHIXANUAZ-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.18
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

6-(4-chlorophenyl)hexyl acetate
CID 139787467
5-(4-nitrophenyl)pentyl acetate
CID 101451915
2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
2-(4-butylphenyl)ethyl acetate
CID 91655434
4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
CID 58389492
9-(6-methylnaphthalen-2-yl)nonyl acetate
CID 171920221
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734
5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate
CID 23583379
4-(2-methylphenyl)butyl acetate
CID 145430143
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
11-acetyloxyundecyl acetate
CID 87784419
[3-methylidene-7-(4-methylphenyl)heptyl] acetate
CID 143300783

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)butyl acetate?
The IUPAC name of 4-(4-iodophenyl)butyl acetate (CID 67358099) is 4-(4-iodophenyl)butyl acetate.
What is the SMILES notation for 4-(4-iodophenyl)butyl acetate?
The canonical SMILES for 4-(4-iodophenyl)butyl acetate is CC(=O)OCCCCc1ccc(I)cc1.
What is the InChIKey of 4-(4-iodophenyl)butyl acetate?
The InChIKey is BZDSTAHIXANUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-10(14)15-9-3-2-4-11-5-7-12(13)8-6-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 4-(4-iodophenyl)butyl acetate?
4-(4-iodophenyl)butyl acetate has a molecular weight of 318.15 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)butyl acetate is sourced from PubChem (CID 67358099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).