ethyl (E)-2-cyano-3-ethylhept-2-enoate

C12H19NO2 — CID 5381376

IUPACethyl (E)-2-cyano-3-ethylhept-2-enoate
SMILESCCCC/C(CC)=C(\C#N)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-4-7-8-10(5-2)11(9-13)12(14)15-6-3/h4-8H2,1-3H3/b11-10+
InChIKeyCLACXXVIHNIEJQ-ZHACJKMWSA-N
MW209.29 g/mol
LogP2.97
Rot. Bonds6

About ethyl (E)-2-cyano-3-ethylhept-2-enoate

ethyl (E)-2-cyano-3-ethylhept-2-enoate (PubChem CID 5381376) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-ethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-ethylhept-2-enoate
PubChem CID5381376
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (E)-2-cyano-3-ethylhept-2-enoate
SMILESCCCC/C(CC)=C(\C#N)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-4-7-8-10(5-2)11(9-13)12(14)15-6-3/h4-8H2,1-3H3/b11-10+
InChIKeyCLACXXVIHNIEJQ-ZHACJKMWSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.97
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 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
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
diethyl oxalate;heptan-3-one
CID 174811916
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
(Z)-3-ethoxy-2-propanoylpent-2-enenitrile
CID 14983647
ethyl 2-oxoheptanoate
CID 11745091
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-ethylhept-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-ethylhept-2-enoate (CID 5381376) is ethyl (E)-2-cyano-3-ethylhept-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-ethylhept-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-ethylhept-2-enoate is CCCC/C(CC)=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-ethylhept-2-enoate?
The InChIKey is CLACXXVIHNIEJQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-7-8-10(5-2)11(9-13)12(14)15-6-3/h4-8H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-2-cyano-3-ethylhept-2-enoate?
ethyl (E)-2-cyano-3-ethylhept-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-ethylhept-2-enoate is sourced from PubChem (CID 5381376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).