(2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

C13H19NO3 — CID 134988858

IUPAC(2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESO=C(/C=C/C=C/CC1OCCO1)N1CCCC1
InChIInChI=1S/C13H19NO3/c15-12(14-8-4-5-9-14)6-2-1-3-7-13-16-10-11-17-13/h1-3,6,13H,4-5,7-11H2/b3-1+,6-2+
InChIKeyOHOSWPGHRCKPQI-DHWRHDBVSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds4

About (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

(2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (PubChem CID 134988858) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
PubChem CID134988858
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESO=C(/C=C/C=C/CC1OCCO1)N1CCCC1
InChIInChI=1S/C13H19NO3/c15-12(14-8-4-5-9-14)6-2-1-3-7-13-16-10-11-17-13/h1-3,6,13H,4-5,7-11H2/b3-1+,6-2+
InChIKeyOHOSWPGHRCKPQI-DHWRHDBVSA-N
XLogP1.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one with MolForge

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Related Compounds

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1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one
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(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one
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CID 126491189
(E)-3-cyclobutyl-1-pyrrolidin-1-ylprop-2-en-1-one
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1-(azonan-1-yl)but-2-en-1-one
CID 174056806
4-methoxy-1-piperidin-1-ylbut-2-en-1-one
CID 154463979
(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
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5-phenyl-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 2798165
(E)-1,4-dimorpholin-4-ylbut-2-ene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (CID 134988858) is (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is O=C(/C=C/C=C/CC1OCCO1)N1CCCC1.
What is the InChIKey of (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The InChIKey is OHOSWPGHRCKPQI-DHWRHDBVSA-N. The full InChI is InChI=1S/C13H19NO3/c15-12(14-8-4-5-9-14)6-2-1-3-7-13-16-10-11-17-13/h1-3,6,13H,4-5,7-11H2/b3-1+,6-2+.
What are the key properties of (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
(2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-(1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is sourced from PubChem (CID 134988858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).