ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate

C11H16ClIO2 — CID 11595343

IUPACethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate
SMILESCCOC(=O)/C(I)=C(\Cl)C1CCCCC1
InChIInChI=1S/C11H16ClIO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h8H,2-7H2,1H3/b10-9+
InChIKeyWWYSKTZZWHSUOU-MDZDMXLPSA-N
MW342.60 g/mol
LogP4.02
Rot. Bonds3

About ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate

ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate (PubChem CID 11595343) has the molecular formula C11H16ClIO2 and a molecular weight of 342.60 g/mol. Its IUPAC name is ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate
PubChem CID11595343
Molecular FormulaC11H16ClIO2
Molecular Weight342.60 g/mol
Exact Mass341.99
IUPAC Nameethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate
SMILESCCOC(=O)/C(I)=C(\Cl)C1CCCCC1
InChIInChI=1S/C11H16ClIO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h8H,2-7H2,1H3/b10-9+
InChIKeyWWYSKTZZWHSUOU-MDZDMXLPSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate?
The IUPAC name of ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate (CID 11595343) is ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate is CCOC(=O)/C(I)=C(\Cl)C1CCCCC1.
What is the InChIKey of ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate?
The InChIKey is WWYSKTZZWHSUOU-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H16ClIO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h8H,2-7H2,1H3/b10-9+.
What are the key properties of ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate?
ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate has a molecular weight of 342.60 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-chloro-3-cyclohexyl-2-iodoprop-2-enoate is sourced from PubChem (CID 11595343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).