2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid

C13H23NO4 — CID 64353537

IUPAC2-[2-oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid
SMILESCCCC1CCCN(CC1)C(=O)COCC(=O)O
InChIInChI=1S/C13H23NO4/c1-2-4-11-5-3-7-14(8-6-11)12(15)9-18-10-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyABSHKBULQYRAGU-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid

2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid (PubChem CID 64353537) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid
PubChem CID64353537
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[2-oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid
SMILESCCCC1CCCN(CC1)C(=O)COCC(=O)O
InChIInChI=1S/C13H23NO4/c1-2-4-11-5-3-7-14(8-6-11)12(15)9-18-10-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyABSHKBULQYRAGU-UHFFFAOYSA-N
XLogP1.90
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity280

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid (CID 64353537) is 2-[2-oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid is CCCC1CCCN(CC1)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid?
The InChIKey is ABSHKBULQYRAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-4-11-5-3-7-14(8-6-11)12(15)9-18-10-13(16)17/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid?
2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid is sourced from PubChem (CID 64353537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).