1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one

C13H25NO2 — CID 91051491

IUPAC1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one
SMILESCCCCCCC(=O)N1CC(O)CC1CC
InChIInChI=1S/C13H25NO2/c1-3-5-6-7-8-13(16)14-10-12(15)9-11(14)4-2/h11-12,15H,3-10H2,1-2H3
InChIKeyXJHAODMJKGTDGW-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.33
Rot. Bonds6

About 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one

1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one (PubChem CID 91051491) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one
PubChem CID91051491
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one
SMILESCCCCCCC(=O)N1CC(O)CC1CC
InChIInChI=1S/C13H25NO2/c1-3-5-6-7-8-13(16)14-10-12(15)9-11(14)4-2/h11-12,15H,3-10H2,1-2H3
InChIKeyXJHAODMJKGTDGW-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one?
The IUPAC name of 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one (CID 91051491) is 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one.
What is the SMILES notation for 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one?
The canonical SMILES for 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one is CCCCCCC(=O)N1CC(O)CC1CC.
What is the InChIKey of 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one?
The InChIKey is XJHAODMJKGTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-5-6-7-8-13(16)14-10-12(15)9-11(14)4-2/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one?
1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-hydroxypyrrolidin-1-yl)heptan-1-one is sourced from PubChem (CID 91051491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).