methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate

C9H13NO3 — CID 88913396

IUPACmethyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate
SMILESC=C(OC)/C(=C\C=C/N)C(=O)OC
InChIInChI=1S/C9H13NO3/c1-7(12-2)8(5-4-6-10)9(11)13-3/h4-6H,1,10H2,2-3H3/b6-4-,8-5+
InChIKeyVTDYEPPZCTXWHW-QXMOYCCXSA-N
MW183.21 g/mol
LogP0.72
Rot. Bonds4

About methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate

methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate (PubChem CID 88913396) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate
PubChem CID88913396
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate
SMILESC=C(OC)/C(=C\C=C/N)C(=O)OC
InChIInChI=1S/C9H13NO3/c1-7(12-2)8(5-4-6-10)9(11)13-3/h4-6H,1,10H2,2-3H3/b6-4-,8-5+
InChIKeyVTDYEPPZCTXWHW-QXMOYCCXSA-N
XLogP0.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium
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methyl 6-amino-2-methylidene-6-oxohex-4-enoate
CID 87184506
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
CID 168943450
dimethyl oxalate
CID 11120
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
CID 123196438
methyl (Z)-2-(1-chloroethenyl)-4-methylpent-2-enoate
CID 16742719
dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate
CID 164554721

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate (CID 88913396) is methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate is C=C(OC)/C(=C\C=C/N)C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate?
The InChIKey is VTDYEPPZCTXWHW-QXMOYCCXSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(12-2)8(5-4-6-10)9(11)13-3/h4-6H,1,10H2,2-3H3/b6-4-,8-5+.
What are the key properties of methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate?
methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate has a molecular weight of 183.21 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate is sourced from PubChem (CID 88913396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).