ethyl (E)-4-ethyl-7-iodohept-2-enoate

C11H19IO2 — CID 10781228

IUPACethyl (E)-4-ethyl-7-iodohept-2-enoate
SMILESCCOC(=O)/C=C/C(CC)CCCI
InChIInChI=1S/C11H19IO2/c1-3-10(6-5-9-12)7-8-11(13)14-4-2/h7-8,10H,3-6,9H2,1-2H3/b8-7+
InChIKeySPPFIGMZVWGSBS-BQYQJAHWSA-N
MW310.18 g/mol
LogP3.35
Rot. Bonds7

About ethyl (E)-4-ethyl-7-iodohept-2-enoate

ethyl (E)-4-ethyl-7-iodohept-2-enoate (PubChem CID 10781228) has the molecular formula C11H19IO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is ethyl (E)-4-ethyl-7-iodohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-ethyl-7-iodohept-2-enoate
PubChem CID10781228
Molecular FormulaC11H19IO2
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nameethyl (E)-4-ethyl-7-iodohept-2-enoate
SMILESCCOC(=O)/C=C/C(CC)CCCI
InChIInChI=1S/C11H19IO2/c1-3-10(6-5-9-12)7-8-11(13)14-4-2/h7-8,10H,3-6,9H2,1-2H3/b8-7+
InChIKeySPPFIGMZVWGSBS-BQYQJAHWSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-ethyl-7-iodohept-2-enoate?
The IUPAC name of ethyl (E)-4-ethyl-7-iodohept-2-enoate (CID 10781228) is ethyl (E)-4-ethyl-7-iodohept-2-enoate.
What is the SMILES notation for ethyl (E)-4-ethyl-7-iodohept-2-enoate?
The canonical SMILES for ethyl (E)-4-ethyl-7-iodohept-2-enoate is CCOC(=O)/C=C/C(CC)CCCI.
What is the InChIKey of ethyl (E)-4-ethyl-7-iodohept-2-enoate?
The InChIKey is SPPFIGMZVWGSBS-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H19IO2/c1-3-10(6-5-9-12)7-8-11(13)14-4-2/h7-8,10H,3-6,9H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-4-ethyl-7-iodohept-2-enoate?
ethyl (E)-4-ethyl-7-iodohept-2-enoate has a molecular weight of 310.18 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-ethyl-7-iodohept-2-enoate is sourced from PubChem (CID 10781228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).