ethyl 3-(3-methylbut-2-enylselanyl)propanoate

C10H18O2Se — CID 101039943

IUPACethyl 3-(3-methylbut-2-enylselanyl)propanoate
SMILESCCOC(=O)CC[Se]CC=C(C)C
InChIInChI=1S/C10H18O2Se/c1-4-12-10(11)6-8-13-7-5-9(2)3/h5H,4,6-8H2,1-3H3
InChIKeyWBXNOLMCINFKLS-UHFFFAOYSA-N
MW249.21 g/mol
LogP2.45
Rot. Bonds6

About ethyl 3-(3-methylbut-2-enylselanyl)propanoate

ethyl 3-(3-methylbut-2-enylselanyl)propanoate (PubChem CID 101039943) has the molecular formula C10H18O2Se and a molecular weight of 249.21 g/mol. Its IUPAC name is ethyl 3-(3-methylbut-2-enylselanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methylbut-2-enylselanyl)propanoate
PubChem CID101039943
Molecular FormulaC10H18O2Se
Molecular Weight249.21 g/mol
Exact Mass250.05
IUPAC Nameethyl 3-(3-methylbut-2-enylselanyl)propanoate
SMILESCCOC(=O)CC[Se]CC=C(C)C
InChIInChI=1S/C10H18O2Se/c1-4-12-10(11)6-8-13-7-5-9(2)3/h5H,4,6-8H2,1-3H3
InChIKeyWBXNOLMCINFKLS-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 52.45
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
CID 103528159
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ethyl 4-hydroxy-4,6-dimethylhept-5-enoate
CID 66323403
(3-ethoxy-3-oxopropyl)-methanidylazanium
CID 23545629
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl butanoate
CID 7762
diethyl hexanedioate
CID 160747628
ethyl (1,2-13C2)butanoate
CID 157463359
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl 5-amino-4-methylpent-4-enoate
CID 174433191
ethyl 3-hydroxypropanoate
CID 160663371

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylbut-2-enylselanyl)propanoate?
The IUPAC name of ethyl 3-(3-methylbut-2-enylselanyl)propanoate (CID 101039943) is ethyl 3-(3-methylbut-2-enylselanyl)propanoate.
What is the SMILES notation for ethyl 3-(3-methylbut-2-enylselanyl)propanoate?
The canonical SMILES for ethyl 3-(3-methylbut-2-enylselanyl)propanoate is CCOC(=O)CC[Se]CC=C(C)C.
What is the InChIKey of ethyl 3-(3-methylbut-2-enylselanyl)propanoate?
The InChIKey is WBXNOLMCINFKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2Se/c1-4-12-10(11)6-8-13-7-5-9(2)3/h5H,4,6-8H2,1-3H3.
What are the key properties of ethyl 3-(3-methylbut-2-enylselanyl)propanoate?
ethyl 3-(3-methylbut-2-enylselanyl)propanoate has a molecular weight of 249.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbut-2-enylselanyl)propanoate is sourced from PubChem (CID 101039943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).