[3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate

C14H17IO5 — CID 125468929

IUPAC[3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate
SMILESCCOCCOC(=O)CCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H17IO5/c1-2-18-9-10-19-13(16)7-8-20-14(17)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyALSDPKFYZRRCHB-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.42
Rot. Bonds8

About [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate

[3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate (PubChem CID 125468929) has the molecular formula C14H17IO5 and a molecular weight of 392.19 g/mol. Its IUPAC name is [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate.

Molecular Properties

Compound Name[3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate
PubChem CID125468929
Molecular FormulaC14H17IO5
Molecular Weight392.19 g/mol
Exact Mass392.01
IUPAC Name[3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate
SMILESCCOCCOC(=O)CCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H17IO5/c1-2-18-9-10-19-13(16)7-8-20-14(17)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyALSDPKFYZRRCHB-UHFFFAOYSA-N
XLogP2.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839
2-ethoxyethyl 3-(4-ethylphenyl)propanoate
CID 78832078
hexadecyl 4-iodobenzoate
CID 68623259
2-ethoxyethyl 2-amino-5-iodobenzoate
CID 63111541
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
2-[ethyl(methyl)amino]ethyl 4-iodobenzoate
CID 170392957
3-triethoxysilylpropyl 4-iodobenzoate
CID 153491390
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate?
The IUPAC name of [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate (CID 125468929) is [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate.
What is the SMILES notation for [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate?
The canonical SMILES for [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate is CCOCCOC(=O)CCOC(=O)c1ccc(I)cc1.
What is the InChIKey of [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate?
The InChIKey is ALSDPKFYZRRCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO5/c1-2-18-9-10-19-13(16)7-8-20-14(17)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate?
[3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate has a molecular weight of 392.19 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate is sourced from PubChem (CID 125468929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).