Se-(4-chlorophenyl) (E)-hept-2-eneselenoate

C13H15ClOSe — CID 10614263

IUPACSe-(4-chlorophenyl) (E)-hept-2-eneselenoate
SMILESCCCC/C=C/C(=O)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClOSe/c1-2-3-4-5-6-13(15)16-12-9-7-11(14)8-10-12/h5-10H,2-4H2,1H3/b6-5+
InChIKeyNABPNKZLNJKYCS-AATRIKPKSA-N
MW301.68 g/mol
LogP2.94
Rot. Bonds6

About Se-(4-chlorophenyl) (E)-hept-2-eneselenoate

Se-(4-chlorophenyl) (E)-hept-2-eneselenoate (PubChem CID 10614263) has the molecular formula C13H15ClOSe and a molecular weight of 301.68 g/mol. Its IUPAC name is Se-(4-chlorophenyl) (E)-hept-2-eneselenoate.

Molecular Properties

Compound NameSe-(4-chlorophenyl) (E)-hept-2-eneselenoate
PubChem CID10614263
Molecular FormulaC13H15ClOSe
Molecular Weight301.68 g/mol
Exact Mass302.00
IUPAC NameSe-(4-chlorophenyl) (E)-hept-2-eneselenoate
SMILESCCCC/C=C/C(=O)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClOSe/c1-2-3-4-5-6-13(15)16-12-9-7-11(14)8-10-12/h5-10H,2-4H2,1H3/b6-5+
InChIKeyNABPNKZLNJKYCS-AATRIKPKSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Se-(4-chlorophenyl) (E)-hept-2-eneselenoate?
The IUPAC name of Se-(4-chlorophenyl) (E)-hept-2-eneselenoate (CID 10614263) is Se-(4-chlorophenyl) (E)-hept-2-eneselenoate.
What is the SMILES notation for Se-(4-chlorophenyl) (E)-hept-2-eneselenoate?
The canonical SMILES for Se-(4-chlorophenyl) (E)-hept-2-eneselenoate is CCCC/C=C/C(=O)[Se]c1ccc(Cl)cc1.
What is the InChIKey of Se-(4-chlorophenyl) (E)-hept-2-eneselenoate?
The InChIKey is NABPNKZLNJKYCS-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15ClOSe/c1-2-3-4-5-6-13(15)16-12-9-7-11(14)8-10-12/h5-10H,2-4H2,1H3/b6-5+.
What are the key properties of Se-(4-chlorophenyl) (E)-hept-2-eneselenoate?
Se-(4-chlorophenyl) (E)-hept-2-eneselenoate has a molecular weight of 301.68 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Se-(4-chlorophenyl) (E)-hept-2-eneselenoate is sourced from PubChem (CID 10614263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).