3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid

C24H41ClN2O5 — CID 160806711

IUPAC3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CN1C(=O)CC(Cl)C1=O.CCCCC(CC)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20ClNO2.C12H21NO3/c1-3-5-6-9(4-2)8-14-11(15)7-10(13)12(14)16;1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h9-10H,3-8H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b;8-7-
InChIKeySDUBTXXAXHVRJZ-UULNMNGPSA-N
MW473.05 g/mol
LogP4.53
Rot. Bonds14

About 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid

3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid (PubChem CID 160806711) has the molecular formula C24H41ClN2O5 and a molecular weight of 473.05 g/mol. Its IUPAC name is 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
PubChem CID160806711
Molecular FormulaC24H41ClN2O5
Molecular Weight473.05 g/mol
Exact Mass472.27
IUPAC Name3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CN1C(=O)CC(Cl)C1=O.CCCCC(CC)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20ClNO2.C12H21NO3/c1-3-5-6-9(4-2)8-14-11(15)7-10(13)12(14)16;1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h9-10H,3-8H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b;8-7-
InChIKeySDUBTXXAXHVRJZ-UULNMNGPSA-N
XLogP4.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.05
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid (CID 160806711) is 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid is CCCCC(CC)CN1C(=O)CC(Cl)C1=O.CCCCC(CC)CNC(=O)/C=C\C(=O)O.
What is the InChIKey of 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
The InChIKey is SDUBTXXAXHVRJZ-UULNMNGPSA-N. The full InChI is InChI=1S/C12H20ClNO2.C12H21NO3/c1-3-5-6-9(4-2)8-14-11(15)7-10(13)12(14)16;1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h9-10H,3-8H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b;8-7-.
What are the key properties of 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid has a molecular weight of 473.05 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-ethylhexyl)pyrrolidine-2,5-dione;(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 160806711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).