4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate

C19H31NO9S — CID 122611413

IUPAC4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
SMILESC=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)ON
InChIInChI=1S/C19H31NO9S/c1-6-9-19(12-27-16(21)14(2)3,13-28-17(22)15(4)5)18(23)26-10-7-8-11-30(24,25)29-20/h2,4,6-13,20H2,1,3,5H3
InChIKeyFCXRZTJRAVXMIA-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.55
Rot. Bonds15

About 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate

4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate (PubChem CID 122611413) has the molecular formula C19H31NO9S and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate.

Molecular Properties

Compound Name4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
PubChem CID122611413
Molecular FormulaC19H31NO9S
Molecular Weight449.52 g/mol
Exact Mass449.17
IUPAC Name4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
SMILESC=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)ON
InChIInChI=1S/C19H31NO9S/c1-6-9-19(12-27-16(21)14(2)3,13-28-17(22)15(4)5)18(23)26-10-7-8-11-30(24,25)29-20/h2,4,6-13,20H2,1,3,5H3
InChIKeyFCXRZTJRAVXMIA-UHFFFAOYSA-N
XLogP1.55
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.55
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'}

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Related Compounds

2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
CID 122613278
10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
CID 122612334
6-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]hexane-1-sulfonic acid
CID 122611454
4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
CID 122610771
3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
CID 122613105
2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
CID 122611348
[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate
CID 87467575
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate?
The IUPAC name of 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate (CID 122611413) is 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate.
What is the SMILES notation for 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate?
The canonical SMILES for 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate is C=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)ON.
What is the InChIKey of 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate?
The InChIKey is FCXRZTJRAVXMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO9S/c1-6-9-19(12-27-16(21)14(2)3,13-28-17(22)15(4)5)18(23)26-10-7-8-11-30(24,25)29-20/h2,4,6-13,20H2,1,3,5H3.
What are the key properties of 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate?
4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate has a molecular weight of 449.52 g/mol, XLogP of 1.55, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate is sourced from PubChem (CID 122611413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).