3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid

C13H25NO2 — CID 79688127

IUPAC3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid
SMILESCCC1CN(CC(CC(=O)O)CC(C)C)C1
InChIInChI=1S/C13H25NO2/c1-4-11-7-14(8-11)9-12(5-10(2)3)6-13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyVEVZSVHBADUFDO-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.47
Rot. Bonds7

About 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid

3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid (PubChem CID 79688127) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid
PubChem CID79688127
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid
SMILESCCC1CN(CC(CC(=O)O)CC(C)C)C1
InChIInChI=1S/C13H25NO2/c1-4-11-7-14(8-11)9-12(5-10(2)3)6-13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyVEVZSVHBADUFDO-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid (CID 79688127) is 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid is CCC1CN(CC(CC(=O)O)CC(C)C)C1.
What is the InChIKey of 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid?
The InChIKey is VEVZSVHBADUFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-11-7-14(8-11)9-12(5-10(2)3)6-13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid?
3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylazetidin-1-yl)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 79688127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).