Se-butyl benzenecarboselenoate

C11H14OSe — CID 10399421

IUPACSe-butyl benzenecarboselenoate
SMILESCCCC[Se]C(=O)c1ccccc1
InChIInChI=1S/C11H14OSe/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyGQZVMPHCBKDRSM-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.75
Rot. Bonds5

About Se-butyl benzenecarboselenoate

Se-butyl benzenecarboselenoate (PubChem CID 10399421) has the molecular formula C11H14OSe and a molecular weight of 241.19 g/mol. Its IUPAC name is Se-butyl benzenecarboselenoate.

Molecular Properties

Compound NameSe-butyl benzenecarboselenoate
PubChem CID10399421
Molecular FormulaC11H14OSe
Molecular Weight241.19 g/mol
Exact Mass242.02
IUPAC NameSe-butyl benzenecarboselenoate
SMILESCCCC[Se]C(=O)c1ccccc1
InChIInChI=1S/C11H14OSe/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyGQZVMPHCBKDRSM-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.75
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'}

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Related Compounds

hexane;1-phenylethanone
CID 160797049
ethane;1-phenylpentan-1-one
CID 143728184
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
methyl benzoate;pentane
CID 142510193
1-phenylheptadecan-1-one
CID 577626
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
(111C)butyl benzoate
CID 11994383
benzohydrazide;pentane-1-sulfonamide
CID 67849298
butan-1-ol;(4-hydroxyphenyl)-phenylmethanone;titanium
CID 59487979
1-phenylbutan-1-one
CID 10315

Frequently Asked Questions

What is the IUPAC name of Se-butyl benzenecarboselenoate?
The IUPAC name of Se-butyl benzenecarboselenoate (CID 10399421) is Se-butyl benzenecarboselenoate.
What is the SMILES notation for Se-butyl benzenecarboselenoate?
The canonical SMILES for Se-butyl benzenecarboselenoate is CCCC[Se]C(=O)c1ccccc1.
What is the InChIKey of Se-butyl benzenecarboselenoate?
The InChIKey is GQZVMPHCBKDRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OSe/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of Se-butyl benzenecarboselenoate?
Se-butyl benzenecarboselenoate has a molecular weight of 241.19 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Se-butyl benzenecarboselenoate is sourced from PubChem (CID 10399421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).