3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid

C17H31NO5 — CID 3813687

IUPAC3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid
SMILESCCCCCCCCCOC(=O)C(CC(=O)O)N1CCOCC1
InChIInChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-11-23-17(21)15(14-16(19)20)18-9-12-22-13-10-18/h15H,2-14H2,1H3,(H,19,20)
InChIKeyICFYFSBXKOOUGB-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.46
Rot. Bonds12

About 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid

3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid (PubChem CID 3813687) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid
PubChem CID3813687
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid
SMILESCCCCCCCCCOC(=O)C(CC(=O)O)N1CCOCC1
InChIInChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-11-23-17(21)15(14-16(19)20)18-9-12-22-13-10-18/h15H,2-14H2,1H3,(H,19,20)
InChIKeyICFYFSBXKOOUGB-UHFFFAOYSA-N
XLogP2.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid?
The IUPAC name of 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid (CID 3813687) is 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid?
The canonical SMILES for 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid is CCCCCCCCCOC(=O)C(CC(=O)O)N1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid?
The InChIKey is ICFYFSBXKOOUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-11-23-17(21)15(14-16(19)20)18-9-12-22-13-10-18/h15H,2-14H2,1H3,(H,19,20).
What are the key properties of 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid?
3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid has a molecular weight of 329.44 g/mol, XLogP of 2.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-4-nonoxy-4-oxobutanoic acid is sourced from PubChem (CID 3813687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).