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

C11H14I2O3 — CID 12027644

IUPAC(3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one
SMILESCC(I)C1C/C(=C2/CCC(CI)O2)C(=O)O1
InChIInChI=1S/C11H14I2O3/c1-6(13)10-4-8(11(14)16-10)9-3-2-7(5-12)15-9/h6-7,10H,2-5H2,1H3/b9-8+
InChIKeyVNHKLAJRPNWCSA-CMDGGOBGSA-N
MW448.04 g/mol
LogP2.99
Rot. Bonds2

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

(3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one (PubChem CID 12027644) has the molecular formula C11H14I2O3 and a molecular weight of 448.04 g/mol. Its IUPAC name is (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one
PubChem CID12027644
Molecular FormulaC11H14I2O3
Molecular Weight448.04 g/mol
Exact Mass447.90
IUPAC Name(3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one
SMILESCC(I)C1C/C(=C2/CCC(CI)O2)C(=O)O1
InChIInChI=1S/C11H14I2O3/c1-6(13)10-4-8(11(14)16-10)9-3-2-7(5-12)15-9/h6-7,10H,2-5H2,1H3/b9-8+
InChIKeyVNHKLAJRPNWCSA-CMDGGOBGSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 52.99
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
(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one
CID 14791702
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
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
Methyl 2-ethyl-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 20191562

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one?
The IUPAC name of (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one (CID 12027644) is (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one is CC(I)C1C/C(=C2/CCC(CI)O2)C(=O)O1.
What is the InChIKey of (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one?
The InChIKey is VNHKLAJRPNWCSA-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H14I2O3/c1-6(13)10-4-8(11(14)16-10)9-3-2-7(5-12)15-9/h6-7,10H,2-5H2,1H3/b9-8+.
What are the key properties of (3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one?
(3E)-5-(1-iodoethyl)-3-[5-(iodomethyl)oxolan-2-ylidene]oxolan-2-one has a molecular weight of 448.04 g/mol, XLogP of 2.99, 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-(iodomethyl)oxolan-2-ylidene]oxolan-2-one is sourced from PubChem (CID 12027644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).