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

C9H13NO2 — CID 3034577

IUPACethyl (E)-2-cyano-3-methylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)CC
InChIInChI=1S/C9H13NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h4-5H2,1-3H3/b8-7+
InChIKeyWBPLDHMXQALQAT-BQYQJAHWSA-N
MW167.21 g/mol
LogP1.80
Rot. Bonds3

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

ethyl (E)-2-cyano-3-methylpent-2-enoate (PubChem CID 3034577) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-methylpent-2-enoate
PubChem CID3034577
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (E)-2-cyano-3-methylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)CC
InChIInChI=1S/C9H13NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h4-5H2,1-3H3/b8-7+
InChIKeyWBPLDHMXQALQAT-BQYQJAHWSA-N
XLogP1.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.80
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

2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate
CID 154947649
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
CID 159853173
CID 159853173
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl (E)-2-cyano-3-ethylhept-2-enoate
CID 5381376
ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044
2-methylpropyl 2-cyano-3-ethoxybut-2-enoate
CID 71429402
ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
CID 156715054
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-methylpent-2-enoate (CID 3034577) is ethyl (E)-2-cyano-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-methylpent-2-enoate is CCOC(=O)/C(C#N)=C(\C)CC.
What is the InChIKey of ethyl (E)-2-cyano-3-methylpent-2-enoate?
The InChIKey is WBPLDHMXQALQAT-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h4-5H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-2-cyano-3-methylpent-2-enoate?
ethyl (E)-2-cyano-3-methylpent-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.80, 3 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-methylpent-2-enoate is sourced from PubChem (CID 3034577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).