octan-2-yl 2-phenylselanylpropanoate

C17H26O2Se — CID 615469

IUPACoctan-2-yl 2-phenylselanylpropanoate
SMILESCCCCCCC(C)OC(=O)C(C)[Se]c1ccccc1
InChIInChI=1S/C17H26O2Se/c1-4-5-6-8-11-14(2)19-17(18)15(3)20-16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3
InChIKeyVARCXPNNWSMWPD-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.73
Rot. Bonds9

About octan-2-yl 2-phenylselanylpropanoate

octan-2-yl 2-phenylselanylpropanoate (PubChem CID 615469) has the molecular formula C17H26O2Se and a molecular weight of 341.35 g/mol. Its IUPAC name is octan-2-yl 2-phenylselanylpropanoate.

Molecular Properties

Compound Nameoctan-2-yl 2-phenylselanylpropanoate
PubChem CID615469
Molecular FormulaC17H26O2Se
Molecular Weight341.35 g/mol
Exact Mass342.11
IUPAC Nameoctan-2-yl 2-phenylselanylpropanoate
SMILESCCCCCCC(C)OC(=O)C(C)[Se]c1ccccc1
InChIInChI=1S/C17H26O2Se/c1-4-5-6-8-11-14(2)19-17(18)15(3)20-16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3
InChIKeyVARCXPNNWSMWPD-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.73
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'}

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Related Compounds

1-phenylselanylheptylselanylbenzene
CID 10993276
[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
CID 10880432
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
heptadecan-2-yl hydrogen carbonate
CID 87300493
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
nonan-2-yl 3-benzamidobutanoate
CID 18780749
nonan-2-yl carbamate
CID 19093303
dodecan-2-yl carbamate
CID 87166225
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-phenylselanylpropanoate?
The IUPAC name of octan-2-yl 2-phenylselanylpropanoate (CID 615469) is octan-2-yl 2-phenylselanylpropanoate.
What is the SMILES notation for octan-2-yl 2-phenylselanylpropanoate?
The canonical SMILES for octan-2-yl 2-phenylselanylpropanoate is CCCCCCC(C)OC(=O)C(C)[Se]c1ccccc1.
What is the InChIKey of octan-2-yl 2-phenylselanylpropanoate?
The InChIKey is VARCXPNNWSMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2Se/c1-4-5-6-8-11-14(2)19-17(18)15(3)20-16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3.
What are the key properties of octan-2-yl 2-phenylselanylpropanoate?
octan-2-yl 2-phenylselanylpropanoate has a molecular weight of 341.35 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-phenylselanylpropanoate is sourced from PubChem (CID 615469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).