tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate

C24H45O7P — CID 10896068

IUPACtributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CC[P+](CCCC)(CCCC)CCCC.CC(=O)[O-]
InChIInChI=1S/C22H42O5P.C2H4O2/c1-6-9-13-28(14-10-7-2,15-11-8-3)16-12-21(24)26-17-20(23)18-27-22(25)19(4)5;1-2(3)4/h20,23H,4,6-18H2,1-3,5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJUYQBARLUBUYMF-UHFFFAOYSA-M
MW476.59 g/mol
LogP3.57
Rot. Bonds17

About tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate

tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate (PubChem CID 10896068) has the molecular formula C24H45O7P and a molecular weight of 476.59 g/mol. Its IUPAC name is tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate.

Molecular Properties

Compound Nametributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate
PubChem CID10896068
Molecular FormulaC24H45O7P
Molecular Weight476.59 g/mol
Exact Mass476.29
IUPAC Nametributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CC[P+](CCCC)(CCCC)CCCC.CC(=O)[O-]
InChIInChI=1S/C22H42O5P.C2H4O2/c1-6-9-13-28(14-10-7-2,15-11-8-3)16-12-21(24)26-17-20(23)18-27-22(25)19(4)5;1-2(3)4/h20,23H,4,6-18H2,1-3,5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJUYQBARLUBUYMF-UHFFFAOYSA-M
XLogP3.57
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
tributyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 20776618
tributyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanium iodide
CID 22119382
[2-hydroxy-3-[3-(2-methylaziridin-1-yl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58210218
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 8-(6-propylcyclohexa-2,4-dien-1-yl)octanoate
CID 59664002
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748

Frequently Asked Questions

What is the IUPAC name of tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate?
The IUPAC name of tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate (CID 10896068) is tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate.
What is the SMILES notation for tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate?
The canonical SMILES for tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate is C=C(C)C(=O)OCC(O)COC(=O)CC[P+](CCCC)(CCCC)CCCC.CC(=O)[O-].
What is the InChIKey of tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate?
The InChIKey is JUYQBARLUBUYMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O5P.C2H4O2/c1-6-9-13-28(14-10-7-2,15-11-8-3)16-12-21(24)26-17-20(23)18-27-22(25)19(4)5;1-2(3)4/h20,23H,4,6-18H2,1-3,5H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate?
tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate has a molecular weight of 476.59 g/mol, XLogP of 3.57, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate is sourced from PubChem (CID 10896068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).