ethyl (E)-5-iodopent-2-enoate

C7H11IO2 — CID 88671590

IUPACethyl (E)-5-iodopent-2-enoate
SMILESCCOC(=O)/C=C/CCI
InChIInChI=1S/C7H11IO2/c1-2-10-7(9)5-3-4-6-8/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyGXUSWKCUDAOXDB-HWKANZROSA-N
MW254.07 g/mol
LogP1.93
Rot. Bonds4

About ethyl (E)-5-iodopent-2-enoate

ethyl (E)-5-iodopent-2-enoate (PubChem CID 88671590) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is ethyl (E)-5-iodopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-iodopent-2-enoate
PubChem CID88671590
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Nameethyl (E)-5-iodopent-2-enoate
SMILESCCOC(=O)/C=C/CCI
InChIInChI=1S/C7H11IO2/c1-2-10-7(9)5-3-4-6-8/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyGXUSWKCUDAOXDB-HWKANZROSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
methyl (Z)-5-iodopent-2-enoate
CID 101257877
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-7-aminohept-2-enoate
CID 55267330
CID 88935582
CID 88935582
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl 8-bromooct-2-enoate
CID 71343467
ethyl (2E)-6-bromohepta-2,6-dienoate
CID 131848479

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-iodopent-2-enoate?
The IUPAC name of ethyl (E)-5-iodopent-2-enoate (CID 88671590) is ethyl (E)-5-iodopent-2-enoate.
What is the SMILES notation for ethyl (E)-5-iodopent-2-enoate?
The canonical SMILES for ethyl (E)-5-iodopent-2-enoate is CCOC(=O)/C=C/CCI.
What is the InChIKey of ethyl (E)-5-iodopent-2-enoate?
The InChIKey is GXUSWKCUDAOXDB-HWKANZROSA-N. The full InChI is InChI=1S/C7H11IO2/c1-2-10-7(9)5-3-4-6-8/h3,5H,2,4,6H2,1H3/b5-3+.
What are the key properties of ethyl (E)-5-iodopent-2-enoate?
ethyl (E)-5-iodopent-2-enoate has a molecular weight of 254.07 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-iodopent-2-enoate is sourced from PubChem (CID 88671590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).