4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid

C17H31NO6 — CID 148531764

IUPAC4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid
SMILESCCCCCCCOCCOC(=O)CC(C(=O)O)N1CCOCC1
InChIInChI=1S/C17H31NO6/c1-2-3-4-5-6-9-22-12-13-24-16(19)14-15(17(20)21)18-7-10-23-11-8-18/h15H,2-14H2,1H3,(H,20,21)
InChIKeyMQKVJVYOUUMCSG-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.69
Rot. Bonds13

About 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid

4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid (PubChem CID 148531764) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid
PubChem CID148531764
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid
SMILESCCCCCCCOCCOC(=O)CC(C(=O)O)N1CCOCC1
InChIInChI=1S/C17H31NO6/c1-2-3-4-5-6-9-22-12-13-24-16(19)14-15(17(20)21)18-7-10-23-11-8-18/h15H,2-14H2,1H3,(H,20,21)
InChIKeyMQKVJVYOUUMCSG-UHFFFAOYSA-N
XLogP1.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid?
The IUPAC name of 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid (CID 148531764) is 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid is CCCCCCCOCCOC(=O)CC(C(=O)O)N1CCOCC1.
What is the InChIKey of 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid?
The InChIKey is MQKVJVYOUUMCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-2-3-4-5-6-9-22-12-13-24-16(19)14-15(17(20)21)18-7-10-23-11-8-18/h15H,2-14H2,1H3,(H,20,21).
What are the key properties of 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid?
4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid has a molecular weight of 345.44 g/mol, XLogP of 1.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-heptoxyethoxy)-2-morpholin-4-yl-4-oxobutanoic acid is sourced from PubChem (CID 148531764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).