ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate

C11H15IO4 — CID 134974351

IUPACethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate
SMILESCCOC(=O)/C1=C/C(CI)OC(=O)CCC1
InChIInChI=1S/C11H15IO4/c1-2-15-11(14)8-4-3-5-10(13)16-9(6-8)7-12/h6,9H,2-5,7H2,1H3/b8-6+
InChIKeyAIGYAPGEZLOANQ-SOFGYWHQSA-N
MW338.14 g/mol
LogP2.01
Rot. Bonds3

About ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate

ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate (PubChem CID 134974351) has the molecular formula C11H15IO4 and a molecular weight of 338.14 g/mol. Its IUPAC name is ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate
PubChem CID134974351
Molecular FormulaC11H15IO4
Molecular Weight338.14 g/mol
Exact Mass338.00
IUPAC Nameethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate
SMILESCCOC(=O)/C1=C/C(CI)OC(=O)CCC1
InChIInChI=1S/C11H15IO4/c1-2-15-11(14)8-4-3-5-10(13)16-9(6-8)7-12/h6,9H,2-5,7H2,1H3/b8-6+
InChIKeyAIGYAPGEZLOANQ-SOFGYWHQSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2(5H)-furanone
CID 11768654
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 11110711
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
Ethyl cyclopent-1-enecarboxylate
CID 275610
Zrbiijnqslhraq-uhfffaoysa-
CID 11138069
3-butyl-5-methyl-2(5H)-furanone
CID 13548530
5-methyl-3-propyl-2(5H)-furanone
CID 14116105
(2S)-4-butyl-2-methyl-2H-furan-5-one
CID 11105576
ethyl (2E)-2-(2-oxopropylidene)hexanoate
CID 154711060
diethyl (E)-2-butylbut-2-enedioate
CID 12644238
Diethyl 2-1-butylmaleate
CID 12644239
dibutyl (Z)-2-butylbut-2-enedioate
CID 10401632

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate?
The IUPAC name of ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate (CID 134974351) is ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate.
What is the SMILES notation for ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate?
The canonical SMILES for ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate is CCOC(=O)/C1=C/C(CI)OC(=O)CCC1.
What is the InChIKey of ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate?
The InChIKey is AIGYAPGEZLOANQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H15IO4/c1-2-15-11(14)8-4-3-5-10(13)16-9(6-8)7-12/h6,9H,2-5,7H2,1H3/b8-6+.
What are the key properties of ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate?
ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate has a molecular weight of 338.14 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-(iodomethyl)-8-oxo-2,5,6,7-tetrahydrooxocine-4-carboxylate is sourced from PubChem (CID 134974351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).