ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate

C9H15NO2 — CID 143807792

IUPACethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
SMILESC/C=N/C(C)=C(\C)C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-5-10-8(4)7(3)9(11)12-6-2/h5H,6H2,1-4H3/b8-7+,10-5+
InChIKeyKQMUPJBXNIXABO-LZIZUESTSA-N
MW169.22 g/mol
LogP1.93
Rot. Bonds3

About ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate

ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate (PubChem CID 143807792) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
PubChem CID143807792
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
SMILESC/C=N/C(C)=C(\C)C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-5-10-8(4)7(3)9(11)12-6-2/h5H,6H2,1-4H3/b8-7+,10-5+
InChIKeyKQMUPJBXNIXABO-LZIZUESTSA-N
XLogP1.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethylideneurea;ethyl 2-methylprop-2-enoate
CID 175474375
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl 4,4-dimethoxy-2,3-dimethylbut-2-enoate
CID 131855889
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2,3-difluorobut-2-enoate
CID 73190120
CID 159370772
CID 159370772
ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate (CID 143807792) is ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate is C/C=N/C(C)=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate?
The InChIKey is KQMUPJBXNIXABO-LZIZUESTSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-10-8(4)7(3)9(11)12-6-2/h5H,6H2,1-4H3/b8-7+,10-5+.
What are the key properties of ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate?
ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate is sourced from PubChem (CID 143807792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).