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

C27H35NO7 — CID 18562

IUPAC2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESO=C(OCC[NH+]1CCCCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C25H33NO3.C2H2O4/c27-25(29-17-15-26-13-4-1-5-14-26)22(19-23-11-7-16-28-23)18-21-10-6-9-20-8-2-3-12-24(20)21;3-1(4)2(5)6/h2-3,6,8-10,12,22-23H,1,4-5,7,11,13-19H2;(H,3,4)(H,5,6)
InChIKeyQUJSVBSYVNCXBP-UHFFFAOYSA-N
MW485.58 g/mol
LogP1.00
Rot. Bonds8

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

2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (PubChem CID 18562) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
PubChem CID18562
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESO=C(OCC[NH+]1CCCCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C25H33NO3.C2H2O4/c27-25(29-17-15-26-13-4-1-5-14-26)22(19-23-11-7-16-28-23)18-21-10-6-9-20-8-2-3-12-24(20)21;3-1(4)2(5)6/h2-3,6,8-10,12,22-23H,1,4-5,7,11,13-19H2;(H,3,4)(H,5,6)
InChIKeyQUJSVBSYVNCXBP-UHFFFAOYSA-N
XLogP1.00
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The IUPAC name of 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (CID 18562) is 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The canonical SMILES for 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is O=C(OCC[NH+]1CCCCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The InChIKey is QUJSVBSYVNCXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3.C2H2O4/c27-25(29-17-15-26-13-4-1-5-14-26)22(19-23-11-7-16-28-23)18-21-10-6-9-20-8-2-3-12-24(20)21;3-1(4)2(5)6/h2-3,6,8-10,12,22-23H,1,4-5,7,11,13-19H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate has a molecular weight of 485.58 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;2-piperidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 18562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).