propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one

C16H28N2O2 — CID 145198136

IUPACpropane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one
SMILESC=C(C)/N=C/C(=C)OCCCN1CCCC1=O.CCC
InChIInChI=1S/C13H20N2O2.C3H8/c1-11(2)14-10-12(3)17-9-5-8-15-7-4-6-13(15)16;1-3-2/h10H,1,3-9H2,2H3;3H2,1-2H3/b14-10+;
InChIKeyCWQHWDPCUAABPQ-KMZJGFRYSA-N
MW280.41 g/mol
LogP3.55
Rot. Bonds7

About propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one

propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one (PubChem CID 145198136) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Namepropane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one
PubChem CID145198136
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Namepropane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one
SMILESC=C(C)/N=C/C(=C)OCCCN1CCCC1=O.CCC
InChIInChI=1S/C13H20N2O2.C3H8/c1-11(2)14-10-12(3)17-9-5-8-15-7-4-6-13(15)16;1-3-2/h10H,1,3-9H2,2H3;3H2,1-2H3/b14-10+;
InChIKeyCWQHWDPCUAABPQ-KMZJGFRYSA-N
XLogP3.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxopyrrolidin-1-yl)propyl acetate
CID 71390643
3-(2-oxopyrrolidin-1-yl)propyl 2,2-dimethylpropanoate
CID 123583092
2-[3-(2-oxopyrrolidin-1-yl)propoxy]ethyl 2-methylprop-2-enoate
CID 139715962
6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
CID 145314594
5-(2-oxopyrrolidin-1-yl)pentoxymethyl 2-methylprop-2-enoate
CID 139715946
1-[4-[3-(2-oxopyrrolidin-1-yl)propoxy]butyl]pyrrolidin-2-one
CID 67634239
diethyl 3-(2-oxopyrrolidin-1-yl)propyl phosphite
CID 13204167
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
3-(2-oxopyrrolidin-1-yl)propoxy thiohypoiodite
CID 177176596

Frequently Asked Questions

What is the IUPAC name of propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one?
The IUPAC name of propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one (CID 145198136) is propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one.
What is the SMILES notation for propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one?
The canonical SMILES for propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one is C=C(C)/N=C/C(=C)OCCCN1CCCC1=O.CCC.
What is the InChIKey of propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one?
The InChIKey is CWQHWDPCUAABPQ-KMZJGFRYSA-N. The full InChI is InChI=1S/C13H20N2O2.C3H8/c1-11(2)14-10-12(3)17-9-5-8-15-7-4-6-13(15)16;1-3-2/h10H,1,3-9H2,2H3;3H2,1-2H3/b14-10+;.
What are the key properties of propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one?
propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one has a molecular weight of 280.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane;1-[3-(3-prop-1-en-2-yliminoprop-1-en-2-yloxy)propyl]pyrrolidin-2-one is sourced from PubChem (CID 145198136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).