2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol

C18H27NO7 — CID 44891601

IUPAC2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)C[NH+]2CCOCC2)c(C)c1.O=C([O-])C(=O)O
InChIInChI=1S/C16H25NO3.C2H2O4/c1-12-8-13(2)16(14(3)9-12)20-11-15(18)10-17-4-6-19-7-5-17;3-1(4)2(5)6/h8-9,15,18H,4-7,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJLAFHHTZUKFVOW-UHFFFAOYSA-N
MW369.41 g/mol
LogP-1.91
Rot. Bonds5

About 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol

2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol (PubChem CID 44891601) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol
PubChem CID44891601
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)C[NH+]2CCOCC2)c(C)c1.O=C([O-])C(=O)O
InChIInChI=1S/C16H25NO3.C2H2O4/c1-12-8-13(2)16(14(3)9-12)20-11-15(18)10-17-4-6-19-7-5-17;3-1(4)2(5)6/h8-9,15,18H,4-7,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJLAFHHTZUKFVOW-UHFFFAOYSA-N
XLogP-1.91
TPSA120.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(2,6-dimethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7542734
ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
CID 6975006
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
1-morpholin-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol;hydrochloride
CID 11971912
(2R)-1-(4-ethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7058452
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 6960334
N-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]acetamide
CID 7263214
1-[2-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]ethanone
CID 7187819
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
1-(2,4,6-trimethylphenoxy)butan-2-ol
CID 61218210
ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
CID 3488357
(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol (CID 44891601) is 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(OCC(O)C[NH+]2CCOCC2)c(C)c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The InChIKey is JLAFHHTZUKFVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.C2H2O4/c1-12-8-13(2)16(14(3)9-12)20-11-15(18)10-17-4-6-19-7-5-17;3-1(4)2(5)6/h8-9,15,18H,4-7,10-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol?
2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol has a molecular weight of 369.41 g/mol, XLogP of -1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 44891601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).