methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate

C14H17NO2 — CID 90819783

IUPACmethyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
SMILESCOC(=O)C=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C14H17NO2/c1-15(2)13-10-8-12(9-11-13)6-4-5-7-14(16)17-3/h4-11H,1-3H3
InChIKeyPCBBOQSXLJEYMG-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.49
Rot. Bonds4

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

methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate (PubChem CID 90819783) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
PubChem CID90819783
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namemethyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
SMILESCOC(=O)C=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C14H17NO2/c1-15(2)13-10-8-12(9-11-13)6-4-5-7-14(16)17-3/h4-11H,1-3H3
InChIKeyPCBBOQSXLJEYMG-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
The IUPAC name of methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate (CID 90819783) is methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate.
What is the SMILES notation for methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
The canonical SMILES for methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate is COC(=O)C=CC=Cc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
The InChIKey is PCBBOQSXLJEYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-15(2)13-10-8-12(9-11-13)6-4-5-7-14(16)17-3/h4-11H,1-3H3.
What are the key properties of methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate has a molecular weight of 231.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(dimethylamino)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 90819783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).