4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one

C14H19NO2 — CID 91502773

IUPAC4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one
SMILESC=CC(=C)C1=C(C=CCOCC)CN(C)C1=O
InChIInChI=1S/C14H19NO2/c1-5-11(3)13-12(8-7-9-17-6-2)10-15(4)14(13)16/h5,7-8H,1,3,6,9-10H2,2,4H3
InChIKeyJTVPRYJIZKCMJB-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.09
Rot. Bonds6

About 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one

4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one (PubChem CID 91502773) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one
PubChem CID91502773
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one
SMILESC=CC(=C)C1=C(C=CCOCC)CN(C)C1=O
InChIInChI=1S/C14H19NO2/c1-5-11(3)13-12(8-7-9-17-6-2)10-15(4)14(13)16/h5,7-8H,1,3,6,9-10H2,2,4H3
InChIKeyJTVPRYJIZKCMJB-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,4Z)-6-ethoxy-3-(fluoromethylidene)-1-pyrrolidin-1-ylhepta-4,6-dien-1-one
CID 169663529
CID 134850239
CID 134850239
4-(1-fluoroethyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143989427
4-Fluoro-6-methoxy-2-methyl-1,4-dihydrocyclohepta[c]pyrrol-3-one
CID 143989996
3-[(Z)-4-ethoxypent-2-enyl]-4-(1-fluoroethenyl)-1-methyl-2H-pyrrol-5-one
CID 143990956
4-(1-fluoroethenyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991028
4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991487
1-[4-(Methoxymethyl)cyclohexa-2,4-dien-1-yl]pyrrolidin-2-one
CID 68342291
1,4-diethyl-3-[(Z)-3-methoxyprop-1-enyl]-2H-pyrrol-5-one
CID 126748481
(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
CID 135170494
(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
CID 135170549
(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) propanoate
CID 135170641

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one (CID 91502773) is 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one is C=CC(=C)C1=C(C=CCOCC)CN(C)C1=O.
What is the InChIKey of 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one?
The InChIKey is JTVPRYJIZKCMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-5-11(3)13-12(8-7-9-17-6-2)10-15(4)14(13)16/h5,7-8H,1,3,6,9-10H2,2,4H3.
What are the key properties of 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one?
4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one has a molecular weight of 233.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 91502773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).