(3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one

C12H16I2O3 — CID 12027647

IUPAC(3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one
SMILESCC(I)C1C/C(=C2/CCC(C(C)I)O2)C(=O)O1
InChIInChI=1S/C12H16I2O3/c1-6(13)9-3-4-10(16-9)8-5-11(7(2)14)17-12(8)15/h6-7,9,11H,3-5H2,1-2H3/b10-8+
InChIKeyFASPMWGXANVOJO-CSKARUKUSA-N
MW462.07 g/mol
LogP3.38
Rot. Bonds2

About (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one

(3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one (PubChem CID 12027647) has the molecular formula C12H16I2O3 and a molecular weight of 462.07 g/mol. Its IUPAC name is (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one
PubChem CID12027647
Molecular FormulaC12H16I2O3
Molecular Weight462.07 g/mol
Exact Mass461.92
IUPAC Name(3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one
SMILESCC(I)C1C/C(=C2/CCC(C(C)I)O2)C(=O)O1
InChIInChI=1S/C12H16I2O3/c1-6(13)9-3-4-10(16-9)8-5-11(7(2)14)17-12(8)15/h6-7,9,11H,3-5H2,1-2H3/b10-8+
InChIKeyFASPMWGXANVOJO-CSKARUKUSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.07
LogP ≤ 53.38
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

3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
Ethyl 5-ethyl-2-(iodomethyl)-2,3-dihydrofuran-4-carboxylate
CID 178252099
(3E)-5-ethyl-3-(oxolan-2-ylidene)oxolan-2-one
CID 11008560
Propan-2-yl 2-ethyl-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 20191511
Propyl 2-ethyl-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 20191514
4-Carbethoxy-2-ethyl-5-pentyl-2,3-dihydrofuran
CID 20191515
Methyl 2-ethyl-5-pentyl-2,3-dihydrofuran-4-carboxylate
CID 20191532
Ethyl 2-ethyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate
CID 20191533
Propan-2-yl 2-ethyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate
CID 20191539
Butyl 2-ethyl-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 20191541
Methyl 2,5-diethyl-2,3-dihydrofuran-4-carboxylate
CID 20191548
Ethyl 2,5-diethyl-2,3-dihydrofuran-4-carboxylate
CID 20191549

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one?
The IUPAC name of (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one (CID 12027647) is (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one is CC(I)C1C/C(=C2/CCC(C(C)I)O2)C(=O)O1.
What is the InChIKey of (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one?
The InChIKey is FASPMWGXANVOJO-CSKARUKUSA-N. The full InChI is InChI=1S/C12H16I2O3/c1-6(13)9-3-4-10(16-9)8-5-11(7(2)14)17-12(8)15/h6-7,9,11H,3-5H2,1-2H3/b10-8+.
What are the key properties of (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one?
(3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one has a molecular weight of 462.07 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(1-iodoethyl)-3-[5-(1-iodoethyl)oxolan-2-ylidene]oxolan-2-one is sourced from PubChem (CID 12027647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).