1-iodoethyl 2-phenylethyl carbonate

C11H13IO3 — CID 23449049

IUPAC1-iodoethyl 2-phenylethyl carbonate
SMILESCC(I)OC(=O)OCCc1ccccc1
InChIInChI=1S/C11H13IO3/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBGHCWQAXYGBQIJ-UHFFFAOYSA-N
MW320.13 g/mol
LogP3.16
Rot. Bonds4

About 1-iodoethyl 2-phenylethyl carbonate

1-iodoethyl 2-phenylethyl carbonate (PubChem CID 23449049) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 1-iodoethyl 2-phenylethyl carbonate.

Molecular Properties

Compound Name1-iodoethyl 2-phenylethyl carbonate
PubChem CID23449049
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name1-iodoethyl 2-phenylethyl carbonate
SMILESCC(I)OC(=O)OCCc1ccccc1
InChIInChI=1S/C11H13IO3/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBGHCWQAXYGBQIJ-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl acetate
CID 7654
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
acetic acid;2-phenylethyl acetate
CID 174791962
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl 4-methylpentanoate
CID 69256004
ethoxymethyl 2-phenylethyl carbonate
CID 24976123
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
2-hydroxypropyl 2-(2-phenylethoxy)ethyl carbonate
CID 130220835
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470
2-phenylethyl phenylmethoxymethyl carbonate
CID 11022486

Frequently Asked Questions

What is the IUPAC name of 1-iodoethyl 2-phenylethyl carbonate?
The IUPAC name of 1-iodoethyl 2-phenylethyl carbonate (CID 23449049) is 1-iodoethyl 2-phenylethyl carbonate.
What is the SMILES notation for 1-iodoethyl 2-phenylethyl carbonate?
The canonical SMILES for 1-iodoethyl 2-phenylethyl carbonate is CC(I)OC(=O)OCCc1ccccc1.
What is the InChIKey of 1-iodoethyl 2-phenylethyl carbonate?
The InChIKey is BGHCWQAXYGBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-iodoethyl 2-phenylethyl carbonate?
1-iodoethyl 2-phenylethyl carbonate has a molecular weight of 320.13 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl 2-phenylethyl carbonate is sourced from PubChem (CID 23449049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).