(E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal

C9H15NO — CID 89489100

IUPAC(E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal
SMILESC=C(C)/C(C=O)=C(/C)N(C)C
InChIInChI=1S/C9H15NO/c1-7(2)9(6-11)8(3)10(4)5/h6H,1H2,2-5H3/b9-8-
InChIKeyGNUQBOXZCCIFSH-HJWRWDBZSA-N
MW153.22 g/mol
LogP1.60
Rot. Bonds3

About (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal

(E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal (PubChem CID 89489100) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal
PubChem CID89489100
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal
SMILESC=C(C)/C(C=O)=C(/C)N(C)C
InChIInChI=1S/C9H15NO/c1-7(2)9(6-11)8(3)10(4)5/h6H,1H2,2-5H3/b9-8-
InChIKeyGNUQBOXZCCIFSH-HJWRWDBZSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal?
The IUPAC name of (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal (CID 89489100) is (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal.
What is the SMILES notation for (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal?
The canonical SMILES for (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal is C=C(C)/C(C=O)=C(/C)N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal?
The InChIKey is GNUQBOXZCCIFSH-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)9(6-11)8(3)10(4)5/h6H,1H2,2-5H3/b9-8-.
What are the key properties of (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal?
(E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal has a molecular weight of 153.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-prop-1-en-2-ylbut-2-enal is sourced from PubChem (CID 89489100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).