methyl 5-(dimethylamino)penta-2,4-dienoate

C8H13NO2 — CID 85176290

IUPACmethyl 5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C=CC=CN(C)C
InChIInChI=1S/C8H13NO2/c1-9(2)7-5-4-6-8(10)11-3/h4-7H,1-3H3
InChIKeyALCDDXMRLDRKGO-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.79
Rot. Bonds3

About methyl 5-(dimethylamino)penta-2,4-dienoate

methyl 5-(dimethylamino)penta-2,4-dienoate (PubChem CID 85176290) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 5-(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-(dimethylamino)penta-2,4-dienoate
PubChem CID85176290
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C=CC=CN(C)C
InChIInChI=1S/C8H13NO2/c1-9(2)7-5-4-6-8(10)11-3/h4-7H,1-3H3
InChIKeyALCDDXMRLDRKGO-UHFFFAOYSA-N
XLogP0.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
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 (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
CID 160615105
CID 160615105
methyl deca-2,4,6-trienoate
CID 57131946
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylamino)penta-2,4-dienoate?
The IUPAC name of methyl 5-(dimethylamino)penta-2,4-dienoate (CID 85176290) is methyl 5-(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl 5-(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for methyl 5-(dimethylamino)penta-2,4-dienoate is COC(=O)C=CC=CN(C)C.
What is the InChIKey of methyl 5-(dimethylamino)penta-2,4-dienoate?
The InChIKey is ALCDDXMRLDRKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9(2)7-5-4-6-8(10)11-3/h4-7H,1-3H3.
What are the key properties of methyl 5-(dimethylamino)penta-2,4-dienoate?
methyl 5-(dimethylamino)penta-2,4-dienoate has a molecular weight of 155.20 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 85176290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).