[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate

C9H14I2O5 — CID 118586406

IUPAC[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
SMILESCC(=O)OCC(COC(C)(I)I)OC(C)=O
InChIInChI=1S/C9H14I2O5/c1-6(12)14-4-8(16-7(2)13)5-15-9(3,10)11/h8H,4-5H2,1-3H3
InChIKeyVZEBSEFJBZFBES-UHFFFAOYSA-N
MW456.01 g/mol
LogP2.04
Rot. Bonds6

About [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate

[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate (PubChem CID 118586406) has the molecular formula C9H14I2O5 and a molecular weight of 456.01 g/mol. Its IUPAC name is [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
PubChem CID118586406
Molecular FormulaC9H14I2O5
Molecular Weight456.01 g/mol
Exact Mass455.89
IUPAC Name[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
SMILESCC(=O)OCC(COC(C)(I)I)OC(C)=O
InChIInChI=1S/C9H14I2O5/c1-6(12)14-4-8(16-7(2)13)5-15-9(3,10)11/h8H,4-5H2,1-3H3
InChIKeyVZEBSEFJBZFBES-UHFFFAOYSA-N
XLogP2.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 159434114
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
2,3-diacetyloxypropyl hydrogen phosphate
CID 22956793
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate (CID 118586406) is [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate is CC(=O)OCC(COC(C)(I)I)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate?
The InChIKey is VZEBSEFJBZFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14I2O5/c1-6(12)14-4-8(16-7(2)13)5-15-9(3,10)11/h8H,4-5H2,1-3H3.
What are the key properties of [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate?
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate has a molecular weight of 456.01 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate is sourced from PubChem (CID 118586406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).