2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate

C26H33NO8 — CID 18558

IUPAC2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESO=C(OCC[NH+]1CCOCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C24H31NO4.C2H2O4/c26-24(29-16-12-25-10-14-27-15-11-25)21(18-22-8-4-13-28-22)17-20-7-3-6-19-5-1-2-9-23(19)20;3-1(4)2(5)6/h1-3,5-7,9,21-22H,4,8,10-18H2;(H,3,4)(H,5,6)
InChIKeyONXUYMDIVUBGDQ-UHFFFAOYSA-N
MW487.55 g/mol
LogP-0.15
Rot. Bonds8

About 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate

2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (PubChem CID 18558) has the molecular formula C26H33NO8 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
PubChem CID18558
Molecular FormulaC26H33NO8
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESO=C(OCC[NH+]1CCOCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C24H31NO4.C2H2O4/c26-24(29-16-12-25-10-14-27-15-11-25)21(18-22-8-4-13-28-22)17-20-7-3-6-19-5-1-2-9-23(19)20;3-1(4)2(5)6/h1-3,5-7,9,21-22H,4,8,10-18H2;(H,3,4)(H,5,6)
InChIKeyONXUYMDIVUBGDQ-UHFFFAOYSA-N
XLogP-0.15
TPSA126.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The IUPAC name of 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (CID 18558) is 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The canonical SMILES for 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is O=C(OCC[NH+]1CCOCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The InChIKey is ONXUYMDIVUBGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4.C2H2O4/c26-24(29-16-12-25-10-14-27-15-11-25)21(18-22-8-4-13-28-22)17-20-7-3-6-19-5-1-2-9-23(19)20;3-1(4)2(5)6/h1-3,5-7,9,21-22H,4,8,10-18H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate has a molecular weight of 487.55 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;2-morpholin-4-ium-4-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 18558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).