ethyl (E)-but-2-enoate;methanamine

C7H15NO2 — CID 88817268

IUPACethyl (E)-but-2-enoate;methanamine
SMILESC/C=C/C(=O)OCC.CN
InChIInChI=1S/C6H10O2.CH5N/c1-3-5-6(7)8-4-2;1-2/h3,5H,4H2,1-2H3;2H2,1H3/b5-3+;
InChIKeyFRMHFTAPINALEF-WGCWOXMQSA-N
MW145.20 g/mol
LogP0.70
Rot. Bonds2

About ethyl (E)-but-2-enoate;methanamine

ethyl (E)-but-2-enoate;methanamine (PubChem CID 88817268) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is ethyl (E)-but-2-enoate;methanamine.

Molecular Properties

Compound Nameethyl (E)-but-2-enoate;methanamine
PubChem CID88817268
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Nameethyl (E)-but-2-enoate;methanamine
SMILESC/C=C/C(=O)OCC.CN
InChIInChI=1S/C6H10O2.CH5N/c1-3-5-6(7)8-4-2;1-2/h3,5H,4H2,1-2H3;2H2,1H3/b5-3+;
InChIKeyFRMHFTAPINALEF-WGCWOXMQSA-N
XLogP0.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-but-2-enoate;methyl 2-methylprop-2-enoate
CID 18785000
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
ethyl (E)-but-2-enoate;styrene
CID 174773304
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
ethyl (Z)-pent-2-enoate
CID 11332473
CID 87309385
CID 87309385

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-but-2-enoate;methanamine?
The IUPAC name of ethyl (E)-but-2-enoate;methanamine (CID 88817268) is ethyl (E)-but-2-enoate;methanamine.
What is the SMILES notation for ethyl (E)-but-2-enoate;methanamine?
The canonical SMILES for ethyl (E)-but-2-enoate;methanamine is C/C=C/C(=O)OCC.CN.
What is the InChIKey of ethyl (E)-but-2-enoate;methanamine?
The InChIKey is FRMHFTAPINALEF-WGCWOXMQSA-N. The full InChI is InChI=1S/C6H10O2.CH5N/c1-3-5-6(7)8-4-2;1-2/h3,5H,4H2,1-2H3;2H2,1H3/b5-3+;.
What are the key properties of ethyl (E)-but-2-enoate;methanamine?
ethyl (E)-but-2-enoate;methanamine has a molecular weight of 145.20 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-but-2-enoate;methanamine is sourced from PubChem (CID 88817268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).