6-(3,3-diethylazetidin-1-yl)hexanoic acid

C13H25NO2 — CID 79687886

IUPAC6-(3,3-diethylazetidin-1-yl)hexanoic acid
SMILESCCC1(CC)CN(CCCCCC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-3-13(4-2)10-14(11-13)9-7-5-6-8-12(15)16/h3-11H2,1-2H3,(H,15,16)
InChIKeyJRZFUTMXTLAQNC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds8

About 6-(3,3-diethylazetidin-1-yl)hexanoic acid

6-(3,3-diethylazetidin-1-yl)hexanoic acid (PubChem CID 79687886) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 6-(3,3-diethylazetidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3,3-diethylazetidin-1-yl)hexanoic acid
PubChem CID79687886
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name6-(3,3-diethylazetidin-1-yl)hexanoic acid
SMILESCCC1(CC)CN(CCCCCC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-3-13(4-2)10-14(11-13)9-7-5-6-8-12(15)16/h3-11H2,1-2H3,(H,15,16)
InChIKeyJRZFUTMXTLAQNC-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.75
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 6-(3,3-diethylazetidin-1-yl)hexanoic acid?
The IUPAC name of 6-(3,3-diethylazetidin-1-yl)hexanoic acid (CID 79687886) is 6-(3,3-diethylazetidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3,3-diethylazetidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(3,3-diethylazetidin-1-yl)hexanoic acid is CCC1(CC)CN(CCCCCC(=O)O)C1.
What is the InChIKey of 6-(3,3-diethylazetidin-1-yl)hexanoic acid?
The InChIKey is JRZFUTMXTLAQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-13(4-2)10-14(11-13)9-7-5-6-8-12(15)16/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 6-(3,3-diethylazetidin-1-yl)hexanoic acid?
6-(3,3-diethylazetidin-1-yl)hexanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-diethylazetidin-1-yl)hexanoic acid is sourced from PubChem (CID 79687886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).