ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate

C11H17IO2 — CID 10662562

IUPACethyl (E)-4-(3-iodocyclopentyl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1CCC(I)C1
InChIInChI=1S/C11H17IO2/c1-2-14-11(13)5-3-4-9-6-7-10(12)8-9/h3,5,9-10H,2,4,6-8H2,1H3/b5-3+
InChIKeyKKNPIUZUSBYQOR-HWKANZROSA-N
MW308.16 g/mol
LogP3.10
Rot. Bonds4

About ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate

ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate (PubChem CID 10662562) has the molecular formula C11H17IO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-iodocyclopentyl)but-2-enoate
PubChem CID10662562
Molecular FormulaC11H17IO2
Molecular Weight308.16 g/mol
Exact Mass308.03
IUPAC Nameethyl (E)-4-(3-iodocyclopentyl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1CCC(I)C1
InChIInChI=1S/C11H17IO2/c1-2-14-11(13)5-3-4-9-6-7-10(12)8-9/h3,5,9-10H,2,4,6-8H2,1H3/b5-3+
InChIKeyKKNPIUZUSBYQOR-HWKANZROSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.10
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-(3-iodocyclopentyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate (CID 10662562) is ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate is CCOC(=O)/C=C/CC1CCC(I)C1.
What is the InChIKey of ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate?
The InChIKey is KKNPIUZUSBYQOR-HWKANZROSA-N. The full InChI is InChI=1S/C11H17IO2/c1-2-14-11(13)5-3-4-9-6-7-10(12)8-9/h3,5,9-10H,2,4,6-8H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate?
ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate has a molecular weight of 308.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-iodocyclopentyl)but-2-enoate is sourced from PubChem (CID 10662562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).