octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate

C19H35NO3 — CID 123736597

IUPACoctyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CN(CC)C(=O)C1CCCC
InChIInChI=1S/C19H35NO3/c1-4-7-9-10-11-12-14-23-19(22)17-15-20(6-3)18(21)16(17)13-8-5-2/h16-17H,4-15H2,1-3H3
InChIKeyVEGRPOYPBQQWSE-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.17
Rot. Bonds12

About octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate

octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 123736597) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameoctyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate
PubChem CID123736597
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nameoctyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CN(CC)C(=O)C1CCCC
InChIInChI=1S/C19H35NO3/c1-4-7-9-10-11-12-14-23-19(22)17-15-20(6-3)18(21)16(17)13-8-5-2/h16-17H,4-15H2,1-3H3
InChIKeyVEGRPOYPBQQWSE-UHFFFAOYSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate (CID 123736597) is octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCOC(=O)C1CN(CC)C(=O)C1CCCC.
What is the InChIKey of octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VEGRPOYPBQQWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-4-7-9-10-11-12-14-23-19(22)17-15-20(6-3)18(21)16(17)13-8-5-2/h16-17H,4-15H2,1-3H3.
What are the key properties of octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate?
octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 325.49 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-butyl-1-ethyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 123736597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).