2-iodoethyl 3-iodoprop-2-ynyl carbonate

C6H6I2O3 — CID 23469129

IUPAC2-iodoethyl 3-iodoprop-2-ynyl carbonate
SMILESO=C(OCC#CI)OCCI
InChIInChI=1S/C6H6I2O3/c7-2-1-4-10-6(9)11-5-3-8/h3-5H2
InChIKeyCTRWMCXEMIEGFN-UHFFFAOYSA-N
MW379.92 g/mol
LogP1.97
Rot. Bonds3

About 2-iodoethyl 3-iodoprop-2-ynyl carbonate

2-iodoethyl 3-iodoprop-2-ynyl carbonate (PubChem CID 23469129) has the molecular formula C6H6I2O3 and a molecular weight of 379.92 g/mol. Its IUPAC name is 2-iodoethyl 3-iodoprop-2-ynyl carbonate.

Molecular Properties

Compound Name2-iodoethyl 3-iodoprop-2-ynyl carbonate
PubChem CID23469129
Molecular FormulaC6H6I2O3
Molecular Weight379.92 g/mol
Exact Mass379.84
IUPAC Name2-iodoethyl 3-iodoprop-2-ynyl carbonate
SMILESO=C(OCC#CI)OCCI
InChIInChI=1S/C6H6I2O3/c7-2-1-4-10-6(9)11-5-3-8/h3-5H2
InChIKeyCTRWMCXEMIEGFN-UHFFFAOYSA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 51.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(3-iodoprop-2-ynyl) carbonate
CID 12923025
2-ethoxyethyl 3-iodoprop-2-ynyl carbonate
CID 23469169
bis(3-iodoprop-2-ynyl) butanedioate
CID 57032584
3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate
CID 23469081
2-iodoethyl octyl carbonate
CID 15009140
(2,6-dichlorophenyl) 3-iodoprop-2-ynyl carbonate
CID 23469302
2-(3-iodoprop-2-ynoxy)ethyl acetate
CID 13267732
3-iodoprop-2-ynyl N-butyl-N-methylcarbamate
CID 175437456
3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate
CID 54557816
2-[2-(2-prop-2-ynoxycarbonyloxyethoxy)ethoxy]ethyl prop-2-ynyl carbonate
CID 71403471
3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate
CID 54009944
3-iodoprop-2-ynyl 2-ethylhexanoate
CID 23469258

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 3-iodoprop-2-ynyl carbonate?
The IUPAC name of 2-iodoethyl 3-iodoprop-2-ynyl carbonate (CID 23469129) is 2-iodoethyl 3-iodoprop-2-ynyl carbonate.
What is the SMILES notation for 2-iodoethyl 3-iodoprop-2-ynyl carbonate?
The canonical SMILES for 2-iodoethyl 3-iodoprop-2-ynyl carbonate is O=C(OCC#CI)OCCI.
What is the InChIKey of 2-iodoethyl 3-iodoprop-2-ynyl carbonate?
The InChIKey is CTRWMCXEMIEGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6I2O3/c7-2-1-4-10-6(9)11-5-3-8/h3-5H2.
What are the key properties of 2-iodoethyl 3-iodoprop-2-ynyl carbonate?
2-iodoethyl 3-iodoprop-2-ynyl carbonate has a molecular weight of 379.92 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 3-iodoprop-2-ynyl carbonate is sourced from PubChem (CID 23469129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).