(1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate

C12H20NO3- — CID 154510480

IUPAC(1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate
SMILESCCCCCCN1CC(=C([O-])OC)CC1=O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-7-13-9-10(8-11(13)14)12(15)16-2/h15H,3-9H2,1-2H3/p-1
InChIKeyCEFJHBIWTTWDAH-UHFFFAOYSA-M
MW226.30 g/mol
LogP1.02
Rot. Bonds6

About (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate

(1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate (PubChem CID 154510480) has the molecular formula C12H20NO3- and a molecular weight of 226.30 g/mol. Its IUPAC name is (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate.

Molecular Properties

Compound Name(1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate
PubChem CID154510480
Molecular FormulaC12H20NO3-
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Name(1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate
SMILESCCCCCCN1CC(=C([O-])OC)CC1=O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-7-13-9-10(8-11(13)14)12(15)16-2/h15H,3-9H2,1-2H3/p-1
InChIKeyCEFJHBIWTTWDAH-UHFFFAOYSA-M
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.02
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'}

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Related Compounds

1,4-dibutylpiperazine-2,5-dione
CID 19902955
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
1-heptyl-3-methylimidazolidine-2,4-dione
CID 67719107
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
CID 23662612
1,3-dioctylimidazolidin-2-one
CID 19987667
5-(2,5-dioxo-4-propylpiperazin-1-yl)pentanehydrazide
CID 79942052
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1,3-dipentylimidazolidin-4-one
CID 70598443
4-decylmorpholin-3-one
CID 154372852
methyl 2-(2,5-dioxo-4-propylpiperazin-1-yl)acetate
CID 79936130
7,10-dihexyl-1,4-dioxa-7,10-diazacyclododecane-6,11-dione
CID 541282

Frequently Asked Questions

What is the IUPAC name of (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate?
The IUPAC name of (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate (CID 154510480) is (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate.
What is the SMILES notation for (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate?
The canonical SMILES for (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate is CCCCCCN1CC(=C([O-])OC)CC1=O.
What is the InChIKey of (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate?
The InChIKey is CEFJHBIWTTWDAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO3/c1-3-4-5-6-7-13-9-10(8-11(13)14)12(15)16-2/h15H,3-9H2,1-2H3/p-1.
What are the key properties of (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate?
(1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate has a molecular weight of 226.30 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate is sourced from PubChem (CID 154510480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).