(2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one

C15H23NO2 — CID 146358112

IUPAC(2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C/COCC)C(=O)N1CCCC1C
InChIInChI=1S/C15H23NO2/c1-4-14(10-6-7-12-18-5-2)15(17)16-11-8-9-13(16)3/h4,6-7,10,13H,1,5,8-9,11-12H2,2-3H3/b7-6-,14-10+
InChIKeyAGPDGCVETGXMHQ-KOORZVIOSA-N
MW249.35 g/mol
LogP2.70
Rot. Bonds6

About (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one

(2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one (PubChem CID 146358112) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
PubChem CID146358112
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C/COCC)C(=O)N1CCCC1C
InChIInChI=1S/C15H23NO2/c1-4-14(10-6-7-12-18-5-2)15(17)16-11-8-9-13(16)3/h4,6-7,10,13H,1,5,8-9,11-12H2,2-3H3/b7-6-,14-10+
InChIKeyAGPDGCVETGXMHQ-KOORZVIOSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one (CID 146358112) is (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one is C=C/C(=C\C=C/COCC)C(=O)N1CCCC1C.
What is the InChIKey of (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is AGPDGCVETGXMHQ-KOORZVIOSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-14(10-6-7-12-18-5-2)15(17)16-11-8-9-13(16)3/h4,6-7,10,13H,1,5,8-9,11-12H2,2-3H3/b7-6-,14-10+.
What are the key properties of (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
(2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 249.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-6-ethoxy-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 146358112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).