3-(3-ethylheptylidene)pyrrolidine-2,5-dione

C13H21NO2 — CID 140607684

IUPAC3-(3-ethylheptylidene)pyrrolidine-2,5-dione
SMILESCCCCC(CC)CC=C1CC(=O)NC1=O
InChIInChI=1S/C13H21NO2/c1-3-5-6-10(4-2)7-8-11-9-12(15)14-13(11)16/h8,10H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeySIBQZMCUBGJCMX-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.57
Rot. Bonds6

About 3-(3-ethylheptylidene)pyrrolidine-2,5-dione

3-(3-ethylheptylidene)pyrrolidine-2,5-dione (PubChem CID 140607684) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(3-ethylheptylidene)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-ethylheptylidene)pyrrolidine-2,5-dione
PubChem CID140607684
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(3-ethylheptylidene)pyrrolidine-2,5-dione
SMILESCCCCC(CC)CC=C1CC(=O)NC1=O
InChIInChI=1S/C13H21NO2/c1-3-5-6-10(4-2)7-8-11-9-12(15)14-13(11)16/h8,10H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeySIBQZMCUBGJCMX-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylhexyl)pyrrolidine-2,5-dione
CID 172620709
(4S)-4-ethyloct-1-ene
CID 129373406
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
3-hexylideneazepane-2,7-dione
CID 151725018
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
8-ethyldodec-5-ene
CID 173018114
5-amino-6-(2-ethylhexylamino)-1,3-dihydroindol-2-one
CID 107819817
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
bis(2-ethylhexyl)-difluorosilane
CID 178181546
bis[(2S)-2-ethylhexyl]-oxophosphanium
CID 99690268
1-(2-ethylhexyl)imidazolidin-2-one
CID 107819225

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylheptylidene)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-ethylheptylidene)pyrrolidine-2,5-dione (CID 140607684) is 3-(3-ethylheptylidene)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-ethylheptylidene)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-ethylheptylidene)pyrrolidine-2,5-dione is CCCCC(CC)CC=C1CC(=O)NC1=O.
What is the InChIKey of 3-(3-ethylheptylidene)pyrrolidine-2,5-dione?
The InChIKey is SIBQZMCUBGJCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-5-6-10(4-2)7-8-11-9-12(15)14-13(11)16/h8,10H,3-7,9H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(3-ethylheptylidene)pyrrolidine-2,5-dione?
3-(3-ethylheptylidene)pyrrolidine-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylheptylidene)pyrrolidine-2,5-dione is sourced from PubChem (CID 140607684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).