diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate

C20H24O4Se — CID 46854029

IUPACdiethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate
SMILESCCCCC#C/C(C(=O)OCC)=C(\[Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H24O4Se/c1-4-7-8-12-15-17(19(21)23-5-2)18(20(22)24-6-3)25-16-13-10-9-11-14-16/h9-11,13-14H,4-8H2,1-3H3/b18-17+
InChIKeyHCOALKYATKOPOC-ISLYRVAYSA-N
MW407.37 g/mol
LogP2.59
Rot. Bonds8

About diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate

diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate (PubChem CID 46854029) has the molecular formula C20H24O4Se and a molecular weight of 407.37 g/mol. Its IUPAC name is diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate
PubChem CID46854029
Molecular FormulaC20H24O4Se
Molecular Weight407.37 g/mol
Exact Mass408.08
IUPAC Namediethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate
SMILESCCCCC#C/C(C(=O)OCC)=C(\[Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H24O4Se/c1-4-7-8-12-15-17(19(21)23-5-2)18(20(22)24-6-3)25-16-13-10-9-11-14-16/h9-11,13-14H,4-8H2,1-3H3/b18-17+
InChIKeyHCOALKYATKOPOC-ISLYRVAYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-phenylselanylhex-2-enoate
CID 12631119
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate
CID 15945890
oct-1-en-3-yn-2-ylbenzene
CID 86242377
ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate
CID 58164817
N-hept-2-ynylbenzamide
CID 102291976
ethyl 2-benzylocta-2,3-dienoate
CID 11701627
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
[(Z)-3-benzhydrylidene-5-butylundec-4-en-6-ynyl]selanylbenzene
CID 177486376
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-acetylnon-2-en-4-ynoate
CID 102313886
non-4-yn-3-one
CID 10887980

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate?
The IUPAC name of diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate (CID 46854029) is diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate?
The canonical SMILES for diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate is CCCCC#C/C(C(=O)OCC)=C(\[Se]c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate?
The InChIKey is HCOALKYATKOPOC-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H24O4Se/c1-4-7-8-12-15-17(19(21)23-5-2)18(20(22)24-6-3)25-16-13-10-9-11-14-16/h9-11,13-14H,4-8H2,1-3H3/b18-17+.
What are the key properties of diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate?
diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate has a molecular weight of 407.37 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate is sourced from PubChem (CID 46854029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).