methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate

C13H19NO4 — CID 11448154

IUPACmethyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate
SMILESC=CCN(C/C=C/C(=O)OC)C/C=C/C(=O)OC
InChIInChI=1S/C13H19NO4/c1-4-9-14(10-5-7-12(15)17-2)11-6-8-13(16)18-3/h4-8H,1,9-11H2,2-3H3/b7-5+,8-6+
InChIKeyMCTYZSFRWQUSQV-KQQUZDAGSA-N
MW253.30 g/mol
LogP0.93
Rot. Bonds8

About methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate

methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate (PubChem CID 11448154) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate
PubChem CID11448154
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate
SMILESC=CCN(C/C=C/C(=O)OC)C/C=C/C(=O)OC
InChIInChI=1S/C13H19NO4/c1-4-9-14(10-5-7-12(15)17-2)11-6-8-13(16)18-3/h4-8H,1,9-11H2,2-3H3/b7-5+,8-6+
InChIKeyMCTYZSFRWQUSQV-KQQUZDAGSA-N
XLogP0.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate with MolForge

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Related Compounds

dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
CID 159888190
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,5E)-undeca-2,5,10-trienoate
CID 5362640
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
(E)-4,4-dimethoxy-N,N-bis(prop-2-enyl)but-2-en-1-amine
CID 10750987
methyl 2-[bis(prop-2-enyl)amino]acetate;hydrochloride
CID 173397356
CID 142476100
CID 142476100
methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062
methyl (Z)-5-(dimethylamino)pent-2-enoate
CID 117272420
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate (CID 11448154) is methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate is C=CCN(C/C=C/C(=O)OC)C/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate?
The InChIKey is MCTYZSFRWQUSQV-KQQUZDAGSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-9-14(10-5-7-12(15)17-2)11-6-8-13(16)18-3/h4-8H,1,9-11H2,2-3H3/b7-5+,8-6+.
What are the key properties of methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate?
methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate is sourced from PubChem (CID 11448154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).