[3-(3-iodopropyl)phenyl] acetate

C11H13IO2 — CID 68985317

IUPAC[3-(3-iodopropyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCI)c1
InChIInChI=1S/C11H13IO2/c1-9(13)14-11-6-2-4-10(8-11)5-3-7-12/h2,4,6,8H,3,5,7H2,1H3
InChIKeyMJEBPSJWSGPNHW-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.98
Rot. Bonds4

About [3-(3-iodopropyl)phenyl] acetate

[3-(3-iodopropyl)phenyl] acetate (PubChem CID 68985317) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is [3-(3-iodopropyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3-iodopropyl)phenyl] acetate
PubChem CID68985317
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name[3-(3-iodopropyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCI)c1
InChIInChI=1S/C11H13IO2/c1-9(13)14-11-6-2-4-10(8-11)5-3-7-12/h2,4,6,8H,3,5,7H2,1H3
InChIKeyMJEBPSJWSGPNHW-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.98
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-propylphenyl) acetate
CID 44589271
1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
CID 25223171
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
[3-(4-butylbenzoyl)phenyl] acetate
CID 24722956
[3-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892004
1-(3-iodopropyl)-3-(4-propylphenoxy)benzene
CID 25223077
(4-fluorophenyl) 2-(3-acetyloxyphenyl)acetate
CID 129162561
N-(3-iodopropyl)-2-(3-methoxyphenyl)acetamide
CID 114504420
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
CID 57391514
1,2-difluoro-4-[3-(3-iodopropyl)phenoxy]benzene
CID 25223173

Frequently Asked Questions

What is the IUPAC name of [3-(3-iodopropyl)phenyl] acetate?
The IUPAC name of [3-(3-iodopropyl)phenyl] acetate (CID 68985317) is [3-(3-iodopropyl)phenyl] acetate.
What is the SMILES notation for [3-(3-iodopropyl)phenyl] acetate?
The canonical SMILES for [3-(3-iodopropyl)phenyl] acetate is CC(=O)Oc1cccc(CCCI)c1.
What is the InChIKey of [3-(3-iodopropyl)phenyl] acetate?
The InChIKey is MJEBPSJWSGPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-9(13)14-11-6-2-4-10(8-11)5-3-7-12/h2,4,6,8H,3,5,7H2,1H3.
What are the key properties of [3-(3-iodopropyl)phenyl] acetate?
[3-(3-iodopropyl)phenyl] acetate has a molecular weight of 304.13 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-iodopropyl)phenyl] acetate is sourced from PubChem (CID 68985317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).