2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate

C14H25NO3 — CID 54759486

IUPAC2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC(=O)N(C)C1
InChIInChI=1S/C14H25NO3/c1-4-6-7-11(5-2)10-18-14(17)12-8-13(16)15(3)9-12/h11-12H,4-10H2,1-3H3
InChIKeyMJNQLESIGJTSIG-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.22
Rot. Bonds7

About 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate

2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 54759486) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID54759486
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC(=O)N(C)C1
InChIInChI=1S/C14H25NO3/c1-4-6-7-11(5-2)10-18-14(17)12-8-13(16)15(3)9-12/h11-12H,4-10H2,1-3H3
InChIKeyMJNQLESIGJTSIG-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 159579815
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
1-methyl-4-pentanoylpyrrolidin-2-one
CID 139447430
2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 173112698
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 138600539
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
(2S)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]hexanoic acid
CID 107144065
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate (CID 54759486) is 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate is CCCCC(CC)COC(=O)C1CC(=O)N(C)C1.
What is the InChIKey of 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MJNQLESIGJTSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-6-7-11(5-2)10-18-14(17)12-8-13(16)15(3)9-12/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54759486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).