ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate

C9H13IO3 — CID 11140993

IUPACethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC(CI)O1
InChIInChI=1S/C9H13IO3/c1-2-12-9(11)5-7-3-4-8(6-10)13-7/h5,8H,2-4,6H2,1H3/b7-5+
InChIKeyAGTQAWUQADPHHA-FNORWQNLSA-N
MW296.10 g/mol
LogP2.05
Rot. Bonds3

About ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate

ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate (PubChem CID 11140993) has the molecular formula C9H13IO3 and a molecular weight of 296.10 g/mol. Its IUPAC name is ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
PubChem CID11140993
Molecular FormulaC9H13IO3
Molecular Weight296.10 g/mol
Exact Mass295.99
IUPAC Nameethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC(CI)O1
InChIInChI=1S/C9H13IO3/c1-2-12-9(11)5-7-3-4-8(6-10)13-7/h5,8H,2-4,6H2,1H3/b7-5+
InChIKeyAGTQAWUQADPHHA-FNORWQNLSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 52.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate
CID 101170358
ethyl (2E)-2-[(5R)-5-[(1R)-1-bromoethyl]oxolan-2-ylidene]acetate
CID 101170361
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl 2-(oxolan-3-ylidene)acetate
CID 123997047
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethane;ethyl (2Z)-2-(oxolan-3-ylidene)acetate
CID 153402357
ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate
CID 11159920

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate (CID 11140993) is ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate is CCOC(=O)/C=C1\CCC(CI)O1.
What is the InChIKey of ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
The InChIKey is AGTQAWUQADPHHA-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13IO3/c1-2-12-9(11)5-7-3-4-8(6-10)13-7/h5,8H,2-4,6H2,1H3/b7-5+.
What are the key properties of ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate has a molecular weight of 296.10 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate is sourced from PubChem (CID 11140993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).