(5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one

C16H30NO4P — CID 101398900

IUPAC(5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one
SMILESC/C=C1\CC(P(=O)(OCC)OCC)C(=O)N1CCCCCC
InChIInChI=1S/C16H30NO4P/c1-5-9-10-11-12-17-14(6-2)13-15(16(17)18)22(19,20-7-3)21-8-4/h6,15H,5,7-13H2,1-4H3/b14-6+
InChIKeyUBIQKUUXLSNZHX-MKMNVTDBSA-N
MW331.39 g/mol
LogP4.34
Rot. Bonds10

About (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one

(5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one (PubChem CID 101398900) has the molecular formula C16H30NO4P and a molecular weight of 331.39 g/mol. Its IUPAC name is (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one.

Molecular Properties

Compound Name(5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one
PubChem CID101398900
Molecular FormulaC16H30NO4P
Molecular Weight331.39 g/mol
Exact Mass331.19
IUPAC Name(5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one
SMILESC/C=C1\CC(P(=O)(OCC)OCC)C(=O)N1CCCCCC
InChIInChI=1S/C16H30NO4P/c1-5-9-10-11-12-17-14(6-2)13-15(16(17)18)22(19,20-7-3)21-8-4/h6,15H,5,7-13H2,1-4H3/b14-6+
InChIKeyUBIQKUUXLSNZHX-MKMNVTDBSA-N
XLogP4.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one?
The IUPAC name of (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one (CID 101398900) is (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one.
What is the SMILES notation for (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one?
The canonical SMILES for (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one is C/C=C1\CC(P(=O)(OCC)OCC)C(=O)N1CCCCCC.
What is the InChIKey of (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one?
The InChIKey is UBIQKUUXLSNZHX-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H30NO4P/c1-5-9-10-11-12-17-14(6-2)13-15(16(17)18)22(19,20-7-3)21-8-4/h6,15H,5,7-13H2,1-4H3/b14-6+.
What are the key properties of (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one?
(5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one has a molecular weight of 331.39 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-diethoxyphosphoryl-5-ethylidene-1-hexylpyrrolidin-2-one is sourced from PubChem (CID 101398900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).