(E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid

C14H22N2O3 — CID 144832955

IUPAC(E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid
SMILESC=C(/C=C\C(=C)C(=O)O)NC.CN(C)C/C=C/C=O
InChIInChI=1S/C8H11NO2.C6H11NO/c1-6(8(10)11)4-5-7(2)9-3;1-7(2)5-3-4-6-8/h4-5,9H,1-2H2,3H3,(H,10,11);3-4,6H,5H2,1-2H3/b5-4-;4-3+
InChIKeyFJKKZOOWRWQWKS-VCOJPVFRSA-N
MW266.34 g/mol
LogP1.22
Rot. Bonds7

About (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid

(E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid (PubChem CID 144832955) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid
PubChem CID144832955
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid
SMILESC=C(/C=C\C(=C)C(=O)O)NC.CN(C)C/C=C/C=O
InChIInChI=1S/C8H11NO2.C6H11NO/c1-6(8(10)11)4-5-7(2)9-3;1-7(2)5-3-4-6-8/h4-5,9H,1-2H2,3H3,(H,10,11);3-4,6H,5H2,1-2H3/b5-4-;4-3+
InChIKeyFJKKZOOWRWQWKS-VCOJPVFRSA-N
XLogP1.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid?
The IUPAC name of (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid (CID 144832955) is (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid?
The canonical SMILES for (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid is C=C(/C=C\C(=C)C(=O)O)NC.CN(C)C/C=C/C=O.
What is the InChIKey of (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid?
The InChIKey is FJKKZOOWRWQWKS-VCOJPVFRSA-N. The full InChI is InChI=1S/C8H11NO2.C6H11NO/c1-6(8(10)11)4-5-7(2)9-3;1-7(2)5-3-4-6-8/h4-5,9H,1-2H2,3H3,(H,10,11);3-4,6H,5H2,1-2H3/b5-4-;4-3+.
What are the key properties of (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid?
(E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 144832955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).