(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one

C14H21NO — CID 142809255

IUPAC(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
SMILESC=C/C(C(=O)N1CCCC1C)=C(C)\C=C/C
InChIInChI=1S/C14H21NO/c1-5-8-11(3)13(6-2)14(16)15-10-7-9-12(15)4/h5-6,8,12H,2,7,9-10H2,1,3-4H3/b8-5-,13-11+
InChIKeyAQGZIUCIFYMGSV-JXSKNCHLSA-N
MW219.33 g/mol
LogP3.08
Rot. Bonds3

About (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one

(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one (PubChem CID 142809255) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
PubChem CID142809255
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
SMILESC=C/C(C(=O)N1CCCC1C)=C(C)\C=C/C
InChIInChI=1S/C14H21NO/c1-5-8-11(3)13(6-2)14(16)15-10-7-9-12(15)4/h5-6,8,12H,2,7,9-10H2,1,3-4H3/b8-5-,13-11+
InChIKeyAQGZIUCIFYMGSV-JXSKNCHLSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
1-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 78907190
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
CID 157325729
CID 157325729
ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
CID 142572417
2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 144607271
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate
CID 130324063
ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
CID 169253047
N-ethenyl-2-methylpiperidine-1-carboxamide
CID 108909188
ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
CID 60973596
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one (CID 142809255) is (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one is C=C/C(C(=O)N1CCCC1C)=C(C)\C=C/C.
What is the InChIKey of (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is AQGZIUCIFYMGSV-JXSKNCHLSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-8-11(3)13(6-2)14(16)15-10-7-9-12(15)4/h5-6,8,12H,2,7,9-10H2,1,3-4H3/b8-5-,13-11+.
What are the key properties of (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 142809255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).