2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate

C20H33NO9S — CID 122613278

IUPAC2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
SMILESC=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCCS(=O)(=O)ON
InChIInChI=1S/C20H33NO9S/c1-6-7-8-9-10-20(13-28-17(22)15(2)3,14-29-18(23)16(4)5)19(24)27-11-12-31(25,26)30-21/h2,4,6-14,21H2,1,3,5H3
InChIKeyNZTUFOQMDIPZDX-UHFFFAOYSA-N
MW463.55 g/mol
LogP1.95
Rot. Bonds16

About 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate

2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate (PubChem CID 122613278) has the molecular formula C20H33NO9S and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate.

Molecular Properties

Compound Name2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
PubChem CID122613278
Molecular FormulaC20H33NO9S
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
SMILESC=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCCS(=O)(=O)ON
InChIInChI=1S/C20H33NO9S/c1-6-7-8-9-10-20(13-28-17(22)15(2)3,14-29-18(23)16(4)5)19(24)27-11-12-31(25,26)30-21/h2,4,6-14,21H2,1,3,5H3
InChIKeyNZTUFOQMDIPZDX-UHFFFAOYSA-N
XLogP1.95
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate 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

4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
CID 122610771
4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
CID 122611413
2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
CID 122611348
6-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]hexane-1-sulfonic acid
CID 122611454
10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
CID 122612334
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
CID 122613105
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate?
The IUPAC name of 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate (CID 122613278) is 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate.
What is the SMILES notation for 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate?
The canonical SMILES for 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate is C=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCCS(=O)(=O)ON.
What is the InChIKey of 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate?
The InChIKey is NZTUFOQMDIPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO9S/c1-6-7-8-9-10-20(13-28-17(22)15(2)3,14-29-18(23)16(4)5)19(24)27-11-12-31(25,26)30-21/h2,4,6-14,21H2,1,3,5H3.
What are the key properties of 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate?
2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate has a molecular weight of 463.55 g/mol, XLogP of 1.95, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate is sourced from PubChem (CID 122613278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).