ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate

C21H38N2O9 — CID 143754460

IUPACethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC.COC.COC(=O)CCOCCOCCOCCOc1cc(CO)nc(CN=O)c1
InChIInChI=1S/C17H26N2O8.C2H6O.C2H6/c1-23-17(21)2-3-24-4-5-25-6-7-26-8-9-27-16-10-14(12-18-22)19-15(11-16)13-20;1-3-2;1-2/h10-11,20H,2-9,12-13H2,1H3;1-2H3;1-2H3
InChIKeyFLSQFEJFXXYGCH-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.12
Rot. Bonds16

About ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate

ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 143754460) has the molecular formula C21H38N2O9 and a molecular weight of 462.54 g/mol. Its IUPAC name is ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nameethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID143754460
Molecular FormulaC21H38N2O9
Molecular Weight462.54 g/mol
Exact Mass462.26
IUPAC Nameethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC.COC.COC(=O)CCOCCOCCOCCOc1cc(CO)nc(CN=O)c1
InChIInChI=1S/C17H26N2O8.C2H6O.C2H6/c1-23-17(21)2-3-24-4-5-25-6-7-26-8-9-27-16-10-14(12-18-22)19-15(11-16)13-20;1-3-2;1-2/h10-11,20H,2-9,12-13H2,1H3;1-2H3;1-2H3
InChIKeyFLSQFEJFXXYGCH-UHFFFAOYSA-N
XLogP2.12
TPSA135.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 163747525
methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158205396
ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate
CID 66713920
methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate
CID 166715986
3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 67032312
methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 23393270
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
methyl 3-(3,5-ditert-butylphenoxy)propanoate
CID 43132278
3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 67032361
methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 164593161
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate (CID 143754460) is ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate is CC.COC.COC(=O)CCOCCOCCOCCOc1cc(CO)nc(CN=O)c1.
What is the InChIKey of ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is FLSQFEJFXXYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O8.C2H6O.C2H6/c1-23-17(21)2-3-24-4-5-25-6-7-26-8-9-27-16-10-14(12-18-22)19-15(11-16)13-20;1-3-2;1-2/h10-11,20H,2-9,12-13H2,1H3;1-2H3;1-2H3.
What are the key properties of ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate?
ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 462.54 g/mol, XLogP of 2.12, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;methyl 3-[2-[2-[2-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 143754460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).