4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene

C15H23NO2 — CID 145325859

IUPAC4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene
SMILESC=C(C)/C(=C\C1=C(C)CN(C)C1=O)OC.C=CC
InChIInChI=1S/C12H17NO2.C3H6/c1-8(2)11(15-5)6-10-9(3)7-13(4)12(10)14;1-3-2/h6H,1,7H2,2-5H3;3H,1H2,2H3/b11-6+;
InChIKeyIYKNVCWAZIYIDA-ICSBZGNSSA-N
MW249.35 g/mol
LogP3.07
Rot. Bonds3

About 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene

4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene (PubChem CID 145325859) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene.

Molecular Properties

Compound Name4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene
PubChem CID145325859
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene
SMILESC=C(C)/C(=C\C1=C(C)CN(C)C1=O)OC.C=CC
InChIInChI=1S/C12H17NO2.C3H6/c1-8(2)11(15-5)6-10-9(3)7-13(4)12(10)14;1-3-2/h6H,1,7H2,2-5H3;3H,1H2,2H3/b11-6+;
InChIKeyIYKNVCWAZIYIDA-ICSBZGNSSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 12460624
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CID 139217731
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
4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
CID 143990218
4-Fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
CID 143990806
3-[(Z)-4-ethoxypent-2-enyl]-4-(1-fluoroethenyl)-1-methyl-2H-pyrrol-5-one
CID 143990956
4-[(1Z)-1-fluoro-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
CID 143990994
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
N,N-diethyl-2H-pyran-4-carboxamide
CID 57247371
5,7-Dimethylfuro[3,2-c]pyridin-6-one
CID 59284003

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene?
The IUPAC name of 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene (CID 145325859) is 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene.
What is the SMILES notation for 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene?
The canonical SMILES for 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene is C=C(C)/C(=C\C1=C(C)CN(C)C1=O)OC.C=CC.
What is the InChIKey of 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene?
The InChIKey is IYKNVCWAZIYIDA-ICSBZGNSSA-N. The full InChI is InChI=1S/C12H17NO2.C3H6/c1-8(2)11(15-5)6-10-9(3)7-13(4)12(10)14;1-3-2/h6H,1,7H2,2-5H3;3H,1H2,2H3/b11-6+;.
What are the key properties of 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene?
4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene has a molecular weight of 249.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene is sourced from PubChem (CID 145325859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).