5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid

C14H27NO2 — CID 79688360

IUPAC5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid
SMILESCCCC1CN(CC(CC(=O)O)CC(C)C)C1
InChIInChI=1S/C14H27NO2/c1-4-5-12-8-15(9-12)10-13(6-11(2)3)7-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyCCYZWADLPDRXDH-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.86
Rot. Bonds8

About 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid

5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid (PubChem CID 79688360) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid
PubChem CID79688360
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid
SMILESCCCC1CN(CC(CC(=O)O)CC(C)C)C1
InChIInChI=1S/C14H27NO2/c1-4-5-12-8-15(9-12)10-13(6-11(2)3)7-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyCCYZWADLPDRXDH-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid (CID 79688360) is 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid is CCCC1CN(CC(CC(=O)O)CC(C)C)C1.
What is the InChIKey of 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid?
The InChIKey is CCYZWADLPDRXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-5-12-8-15(9-12)10-13(6-11(2)3)7-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid?
5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid has a molecular weight of 241.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3-propylazetidin-1-yl)methyl]hexanoic acid is sourced from PubChem (CID 79688360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).