methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate

C11H15NO3 — CID 42640042

IUPACmethyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C\NC(=O)C=C(C)C
InChIInChI=1S/C11H15NO3/c1-9(2)8-10(13)12-7-5-4-6-11(14)15-3/h4-8H,1-3H3,(H,12,13)/b6-4+,7-5-
InChIKeyCKDIDTNWKBTCET-GUBXDBFYSA-N
MW209.25 g/mol
LogP1.31
Rot. Bonds4

About methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate

methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate (PubChem CID 42640042) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate
PubChem CID42640042
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Namemethyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C\NC(=O)C=C(C)C
InChIInChI=1S/C11H15NO3/c1-9(2)8-10(13)12-7-5-4-6-11(14)15-3/h4-8H,1-3H3,(H,12,13)/b6-4+,7-5-
InChIKeyCKDIDTNWKBTCET-GUBXDBFYSA-N
XLogP1.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate
CID 101473302
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
CID 160615105
CID 160615105
methyl 5-(dimethylamino)penta-2,4-dienoate
CID 85176290
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate
CID 132574733

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate (CID 42640042) is methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate is COC(=O)/C=C/C=C\NC(=O)C=C(C)C.
What is the InChIKey of methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate?
The InChIKey is CKDIDTNWKBTCET-GUBXDBFYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-9(2)8-10(13)12-7-5-4-6-11(14)15-3/h4-8H,1-3H3,(H,12,13)/b6-4+,7-5-.
What are the key properties of methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate?
methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate has a molecular weight of 209.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate is sourced from PubChem (CID 42640042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).