[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

C11H21O7P — CID 88647523

IUPAC[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COP(=O)(O)OCCCC
InChIInChI=1S/C11H21O7P/c1-4-5-6-17-19(14,15)18-8-10(12)7-16-11(13)9(2)3/h10,12H,2,4-8H2,1,3H3,(H,14,15)
InChIKeyRMAPICJGIXVDAO-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.40
Rot. Bonds10

About [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 88647523) has the molecular formula C11H21O7P and a molecular weight of 296.26 g/mol. Its IUPAC name is [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID88647523
Molecular FormulaC11H21O7P
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COP(=O)(O)OCCCC
InChIInChI=1S/C11H21O7P/c1-4-5-6-17-19(14,15)18-8-10(12)7-16-11(13)9(2)3/h10,12H,2,4-8H2,1,3H3,(H,14,15)
InChIKeyRMAPICJGIXVDAO-UHFFFAOYSA-N
XLogP1.40
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-diethoxyphosphoryloxy-2-hydroxypropyl) 2-methylprop-2-enoate
CID 101236796
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] pentanoate
CID 166174515
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
dibutyl hydrogen phosphate
CID 158586372
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 52925131
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] pentanoate
CID 165289104
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] acetate
CID 165259213
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165240751

Frequently Asked Questions

What is the IUPAC name of [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (CID 88647523) is [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COP(=O)(O)OCCCC.
What is the InChIKey of [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is RMAPICJGIXVDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O7P/c1-4-5-6-17-19(14,15)18-8-10(12)7-16-11(13)9(2)3/h10,12H,2,4-8H2,1,3H3,(H,14,15).
What are the key properties of [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 296.26 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88647523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).