1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one

C12H18FNO — CID 142425647

IUPAC1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one
SMILESC/C(F)=C\C=C\C(C)CN1CCCC1=O
InChIInChI=1S/C12H18FNO/c1-10(5-3-6-11(2)13)9-14-8-4-7-12(14)15/h3,5-6,10H,4,7-9H2,1-2H3/b5-3+,11-6+
InChIKeyJMOPRFKGVKNRFW-JFDBYLHYSA-N
MW211.28 g/mol
LogP2.67
Rot. Bonds4

About 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one

1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one (PubChem CID 142425647) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one
PubChem CID142425647
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one
SMILESC/C(F)=C\C=C\C(C)CN1CCCC1=O
InChIInChI=1S/C12H18FNO/c1-10(5-3-6-11(2)13)9-14-8-4-7-12(14)15/h3,5-6,10H,4,7-9H2,1-2H3/b5-3+,11-6+
InChIKeyJMOPRFKGVKNRFW-JFDBYLHYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-6-methyl-N,N-dipropylcyclohexa-2,4-diene-1-carboxamide
CID 130394049
(3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one
CID 168918340
2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one
CID 170392260
1-(1-Fluoro-4-methylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one
CID 175701524
(2R,3R)-2-Fluoro-3-methyl-1-(pyrrolidin-1-yl)pent-4-en-1-one
CID 13545316
(2R,3S)-2-Fluoro-3-methyl-1-(pyrrolidin-1-yl)pent-4-en-1-one
CID 13545317
(3E,5Z)-N,N,5-triethyl-7-fluoro-3-methylocta-3,5,7-trienamide
CID 144144354
(2E)-1-(3-fluoropyrrolidin-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
CID 144370049
1-[(4,6,7-Trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one
CID 171519946
1-[(2Z)-2-[(Z)-1,2-difluoroethenyl]penta-2,4-dienyl]pyrrolidin-2-one
CID 177956231
2-methyl-3a,7a-dihydro-3H-isoindol-1-one
CID 68048791
2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one
CID 70337304

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one (CID 142425647) is 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one is C/C(F)=C\C=C\C(C)CN1CCCC1=O.
What is the InChIKey of 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
The InChIKey is JMOPRFKGVKNRFW-JFDBYLHYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-10(5-3-6-11(2)13)9-14-8-4-7-12(14)15/h3,5-6,10H,4,7-9H2,1-2H3/b5-3+,11-6+.
What are the key properties of 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one has a molecular weight of 211.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6-fluoro-2-methylhepta-3,5-dienyl]pyrrolidin-2-one is sourced from PubChem (CID 142425647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).