ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate

C10H15NO2 — CID 169440147

IUPACethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
SMILES[2H]C([2H])([2H])CC(CC([2H])([2H])[2H])=C(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-8(5-2)9(7-11)10(12)13-6-3/h4-6H2,1-3H3/i1D3,2D3
InChIKeyOSEDKDYNLMQYJO-WFGJKAKNSA-N
MW187.27 g/mol
LogP2.19
Rot. Bonds6

About ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate

ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate (PubChem CID 169440147) has the molecular formula C10H15NO2 and a molecular weight of 187.27 g/mol. Its IUPAC name is ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
PubChem CID169440147
Molecular FormulaC10H15NO2
Molecular Weight187.27 g/mol
Exact Mass187.15
IUPAC Nameethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
SMILES[2H]C([2H])([2H])CC(CC([2H])([2H])[2H])=C(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-8(5-2)9(7-11)10(12)13-6-3/h4-6H2,1-3H3/i1D3,2D3
InChIKeyOSEDKDYNLMQYJO-WFGJKAKNSA-N
XLogP2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-ethylhept-2-enoate
CID 5381376
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
CID 159853173
CID 159853173
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318
(Z)-3-ethoxy-2-propanoylpent-2-enenitrile
CID 14983647
sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
CID 175011945
ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
2-methylpropyl 2-cyano-3-ethoxybut-2-enoate
CID 71429402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate?
The IUPAC name of ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate (CID 169440147) is ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate?
The canonical SMILES for ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate is [2H]C([2H])([2H])CC(CC([2H])([2H])[2H])=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate?
The InChIKey is OSEDKDYNLMQYJO-WFGJKAKNSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-8(5-2)9(7-11)10(12)13-6-3/h4-6H2,1-3H3/i1D3,2D3.
What are the key properties of ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate?
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate has a molecular weight of 187.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate is sourced from PubChem (CID 169440147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).