diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate

C19H26O4Se — CID 10500974

IUPACdiethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate
SMILESC=CCCC(CC[Se]c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H26O4Se/c1-4-7-13-19(17(20)22-5-2,18(21)23-6-3)14-15-24-16-11-9-8-10-12-16/h4,8-12H,1,5-7,13-15H2,2-3H3
InChIKeyKVZCRZZFKKPLDW-UHFFFAOYSA-N
MW397.37 g/mol
LogP2.90
Rot. Bonds11

About diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate

diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate (PubChem CID 10500974) has the molecular formula C19H26O4Se and a molecular weight of 397.37 g/mol. Its IUPAC name is diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate
PubChem CID10500974
Molecular FormulaC19H26O4Se
Molecular Weight397.37 g/mol
Exact Mass398.10
IUPAC Namediethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate
SMILESC=CCCC(CC[Se]c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H26O4Se/c1-4-7-13-19(17(20)22-5-2,18(21)23-6-3)14-15-24-16-11-9-8-10-12-16/h4,8-12H,1,5-7,13-15H2,2-3H3
InChIKeyKVZCRZZFKKPLDW-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethyl-2-phenylselanylpent-4-enoate
CID 12012723
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate
CID 104656019
ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate
CID 12012726
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate
CID 142702243

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate?
The IUPAC name of diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate (CID 10500974) is diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate.
What is the SMILES notation for diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate?
The canonical SMILES for diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate is C=CCCC(CC[Se]c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate?
The InChIKey is KVZCRZZFKKPLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4Se/c1-4-7-13-19(17(20)22-5-2,18(21)23-6-3)14-15-24-16-11-9-8-10-12-16/h4,8-12H,1,5-7,13-15H2,2-3H3.
What are the key properties of diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate?
diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate has a molecular weight of 397.37 g/mol, XLogP of 2.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate is sourced from PubChem (CID 10500974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).