2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium

C20H29NO8 — CID 110183319

IUPAC2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium
SMILESCOC(=O)CCCCC(=O)CC[NH2+]C(C)C(O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H27NO4.C2H2O4/c1-14(18(22)15-8-4-3-5-9-15)19-13-12-16(20)10-6-7-11-17(21)23-2;3-1(4)2(5)6/h3-5,8-9,14,18-19,22H,6-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXLDDOIHDKLGXEH-UHFFFAOYSA-N
MW411.45 g/mol
LogP-0.81
Rot. Bonds11

About 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium

2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium (PubChem CID 110183319) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium
PubChem CID110183319
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium
SMILESCOC(=O)CCCCC(=O)CC[NH2+]C(C)C(O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H27NO4.C2H2O4/c1-14(18(22)15-8-4-3-5-9-15)19-13-12-16(20)10-6-7-11-17(21)23-2;3-1(4)2(5)6/h3-5,8-9,14,18-19,22H,6-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXLDDOIHDKLGXEH-UHFFFAOYSA-N
XLogP-0.81
TPSA157.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyloxypropyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110184860
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate
CID 110186095
2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110185045
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
methyl 5,5-diphenylpentanoate
CID 10923549
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
methyl 8-methoxy-8-phenyloctanoate
CID 170851952

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium (CID 110183319) is 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium is COC(=O)CCCCC(=O)CC[NH2+]C(C)C(O)c1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium?
The InChIKey is XLDDOIHDKLGXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4.C2H2O4/c1-14(18(22)15-8-4-3-5-9-15)19-13-12-16(20)10-6-7-11-17(21)23-2;3-1(4)2(5)6/h3-5,8-9,14,18-19,22H,6-7,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium?
2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium has a molecular weight of 411.45 g/mol, XLogP of -0.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;(1-hydroxy-1-phenylpropan-2-yl)-(8-methoxy-3,8-dioxooctyl)azanium is sourced from PubChem (CID 110183319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).