(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one

C20H25NO3 — CID 14162526

IUPAC(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
SMILESO=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+
InChIKeyBYKNKNBUHGFXQF-NXZHAISVSA-N
MW327.42 g/mol
LogP4.17
Rot. Bonds7

About (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one

(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one (PubChem CID 14162526) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one.

Molecular Properties

Compound Name(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
PubChem CID14162526
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
SMILESO=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+
InChIKeyBYKNKNBUHGFXQF-NXZHAISVSA-N
XLogP4.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180
(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one
CID 71536900
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 160815421
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
(2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one
CID 71529323
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 87895182
(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone
CID 15832482
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665

Frequently Asked Questions

What is the IUPAC name of (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one?
The IUPAC name of (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one (CID 14162526) is (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one.
What is the SMILES notation for (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one?
The canonical SMILES for (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one is O=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one?
The InChIKey is BYKNKNBUHGFXQF-NXZHAISVSA-N. The full InChI is InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+.
What are the key properties of (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one?
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one has a molecular weight of 327.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one is sourced from PubChem (CID 14162526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).