methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate

C12H23NO2 — CID 103231621

IUPACmethyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate
SMILESCCCCCNC/C=C(/CC)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-4-6-7-9-13-10-8-11(5-2)12(14)15-3/h8,13H,4-7,9-10H2,1-3H3/b11-8-
InChIKeyGLFFICODBPOURX-FLIBITNWSA-N
MW213.32 g/mol
LogP2.28
Rot. Bonds8

About methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate

methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate (PubChem CID 103231621) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate
PubChem CID103231621
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate
SMILESCCCCCNC/C=C(/CC)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-4-6-7-9-13-10-8-11(5-2)12(14)15-3/h8,13H,4-7,9-10H2,1-3H3/b11-8-
InChIKeyGLFFICODBPOURX-FLIBITNWSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate (CID 103231621) is methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate is CCCCCNC/C=C(/CC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate?
The InChIKey is GLFFICODBPOURX-FLIBITNWSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-7-9-13-10-8-11(5-2)12(14)15-3/h8,13H,4-7,9-10H2,1-3H3/b11-8-.
What are the key properties of methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate?
methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(pentylamino)but-2-enoate is sourced from PubChem (CID 103231621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).