6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid

C13H25NO2 — CID 79695121

IUPAC6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid
SMILESCCC1CN(C(C)CCCC(C)C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-12-8-14(9-12)11(3)7-5-6-10(2)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyCRXQBQQKLIZIRG-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds7

About 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid

6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid (PubChem CID 79695121) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid.

Molecular Properties

Compound Name6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid
PubChem CID79695121
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid
SMILESCCC1CN(C(C)CCCC(C)C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-12-8-14(9-12)11(3)7-5-6-10(2)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyCRXQBQQKLIZIRG-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid?
The IUPAC name of 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid (CID 79695121) is 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid.
What is the SMILES notation for 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid?
The canonical SMILES for 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid is CCC1CN(C(C)CCCC(C)C(=O)O)C1.
What is the InChIKey of 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid?
The InChIKey is CRXQBQQKLIZIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-12-8-14(9-12)11(3)7-5-6-10(2)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid?
6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid is sourced from PubChem (CID 79695121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).