(E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione

C15H23NO2 — CID 163025036

IUPAC(E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione
SMILESC/C=C/CCCCC(=O)[C@@H](C)C(=O)N1C=CCC1
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8,11,13H,5-7,9-10,12H2,1-2H3/b4-3+/t13-/m1/s1
InChIKeyJGNMZTXDOHXIJQ-ITDFMYJTSA-N
MW249.35 g/mol
LogP3.07
Rot. Bonds7

About (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione

(E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione (PubChem CID 163025036) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione.

Molecular Properties

Compound Name(E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione
PubChem CID163025036
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione
SMILESC/C=C/CCCCC(=O)[C@@H](C)C(=O)N1C=CCC1
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8,11,13H,5-7,9-10,12H2,1-2H3/b4-3+/t13-/m1/s1
InChIKeyJGNMZTXDOHXIJQ-ITDFMYJTSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione
CID 10037813
(E)-1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldec-8-ene-1,3-dione
CID 10800632
(2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldecane-1,3-dione
CID 162898578
N-(2-methyl-3-oxodec-8-enoyl)-2-pyrroline
CID 53954211
N-(methyl-3-oxodecanoyl)-2-pyrroline
CID 137797200
N-(methyl-3-oxodec-6-enoyl)-2-pyrroline
CID 137797201
(E)-2-methyl-1-pyrrolidin-1-yldec-8-ene-1,3-dione
CID 10514913
(E)-2,2-dimethyl-1-pyrrolidin-1-yldec-8-ene-1,3-dione
CID 10611743
N-(2-acetylcyclohept-3-en-1-yl)-N-methylacetamide
CID 126609716
(E)-1-(2-methoxypyrrolidin-1-yl)-2-methyldec-8-ene-1,3-dione
CID 10493094
N,N-Diethyl-3-(prop-1-EN-1-YL)octanamide
CID 71323834
4-Methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one
CID 101352058

Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione?
The IUPAC name of (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione (CID 163025036) is (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione.
What is the SMILES notation for (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione?
The canonical SMILES for (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione is C/C=C/CCCCC(=O)[C@@H](C)C(=O)N1C=CCC1.
What is the InChIKey of (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione?
The InChIKey is JGNMZTXDOHXIJQ-ITDFMYJTSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8,11,13H,5-7,9-10,12H2,1-2H3/b4-3+/t13-/m1/s1.
What are the key properties of (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione?
(E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione has a molecular weight of 249.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldec-8-ene-1,3-dione is sourced from PubChem (CID 163025036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).