potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite

C14H24KNO8S — CID 58502697

IUPACpotassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite
SMILESC=CC(=O)OCCNC(=O)OC(COCC(C)CC)COS(=O)[O-].[K+]
InChIInChI=1S/C14H25NO8S.K/c1-4-11(3)8-20-9-12(10-22-24(18)19)23-14(17)15-6-7-21-13(16)5-2;/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,17)(H,18,19);/q;+1/p-1
InChIKeyKRYBOJPVEXBESG-UHFFFAOYSA-M
MW405.51 g/mol
LogP-2.31
Rot. Bonds13

About potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite

potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite (PubChem CID 58502697) has the molecular formula C14H24KNO8S and a molecular weight of 405.51 g/mol. Its IUPAC name is potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite.

Molecular Properties

Compound Namepotassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite
PubChem CID58502697
Molecular FormulaC14H24KNO8S
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Namepotassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite
SMILESC=CC(=O)OCCNC(=O)OC(COCC(C)CC)COS(=O)[O-].[K+]
InChIInChI=1S/C14H25NO8S.K/c1-4-11(3)8-20-9-12(10-22-24(18)19)23-14(17)15-6-7-21-13(16)5-2;/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,17)(H,18,19);/q;+1/p-1
InChIKeyKRYBOJPVEXBESG-UHFFFAOYSA-M
XLogP-2.31
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-methylbutoxy)-3-sulfinooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58502698
2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58252686
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl 2-methylprop-2-enoate);tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate)
CID 160716553
2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate
CID 153411308
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
CID 58435878
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
2-(2-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
4-methylhexyl prop-2-enoate
CID 58980362
[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
CID 123668303

Frequently Asked Questions

What is the IUPAC name of potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite?
The IUPAC name of potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite (CID 58502697) is potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite.
What is the SMILES notation for potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite?
The canonical SMILES for potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite is C=CC(=O)OCCNC(=O)OC(COCC(C)CC)COS(=O)[O-].[K+].
What is the InChIKey of potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite?
The InChIKey is KRYBOJPVEXBESG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25NO8S.K/c1-4-11(3)8-20-9-12(10-22-24(18)19)23-14(17)15-6-7-21-13(16)5-2;/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,17)(H,18,19);/q;+1/p-1.
What are the key properties of potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite?
potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite has a molecular weight of 405.51 g/mol, XLogP of -2.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite is sourced from PubChem (CID 58502697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).