propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate

C13H23ClO2Se — CID 134935754

IUPACpropan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate
SMILESCCCCCC/C(Cl)=C(\[Se]C)C(=O)OC(C)C
InChIInChI=1S/C13H23ClO2Se/c1-5-6-7-8-9-11(14)12(17-4)13(15)16-10(2)3/h10H,5-9H2,1-4H3/b12-11+
InChIKeyCGNZNGLNTAYENJ-VAWYXSNFSA-N
MW325.74 g/mol
LogP4.11
Rot. Bonds8

About propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate

propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate (PubChem CID 134935754) has the molecular formula C13H23ClO2Se and a molecular weight of 325.74 g/mol. Its IUPAC name is propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate
PubChem CID134935754
Molecular FormulaC13H23ClO2Se
Molecular Weight325.74 g/mol
Exact Mass326.06
IUPAC Namepropan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate
SMILESCCCCCC/C(Cl)=C(\[Se]C)C(=O)OC(C)C
InChIInChI=1S/C13H23ClO2Se/c1-5-6-7-8-9-11(14)12(17-4)13(15)16-10(2)3/h10H,5-9H2,1-4H3/b12-11+
InChIKeyCGNZNGLNTAYENJ-VAWYXSNFSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.74
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate?
The IUPAC name of propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate (CID 134935754) is propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate is CCCCCC/C(Cl)=C(\[Se]C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate?
The InChIKey is CGNZNGLNTAYENJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H23ClO2Se/c1-5-6-7-8-9-11(14)12(17-4)13(15)16-10(2)3/h10H,5-9H2,1-4H3/b12-11+.
What are the key properties of propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate?
propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate has a molecular weight of 325.74 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-chloro-2-methylselanylnon-2-enoate is sourced from PubChem (CID 134935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).