4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid

C14H25NO7 — CID 545802

IUPAC4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C14H25NO7/c16-13(1-2-14(17)18)15-3-5-19-7-9-21-11-12-22-10-8-20-6-4-15/h1-12H2,(H,17,18)
InChIKeyGTPNKJUSKCGEMP-UHFFFAOYSA-N
MW319.35 g/mol
LogP-0.24
Rot. Bonds3

About 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid

4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid (PubChem CID 545802) has the molecular formula C14H25NO7 and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid
PubChem CID545802
Molecular FormulaC14H25NO7
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C14H25NO7/c16-13(1-2-14(17)18)15-3-5-19-7-9-21-11-12-22-10-8-20-6-4-15/h1-12H2,(H,17,18)
InChIKeyGTPNKJUSKCGEMP-UHFFFAOYSA-N
XLogP-0.24
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid (CID 545802) is 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid is O=C(O)CCC(=O)N1CCOCCOCCOCCOCC1.
What is the InChIKey of 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid?
The InChIKey is GTPNKJUSKCGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO7/c16-13(1-2-14(17)18)15-3-5-19-7-9-21-11-12-22-10-8-20-6-4-15/h1-12H2,(H,17,18).
What are the key properties of 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid?
4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid has a molecular weight of 319.35 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butanoic acid is sourced from PubChem (CID 545802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).