[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid

C13H23O8P — CID 58971329

IUPAC[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
SMILESC=C(C)C(=O)OCC(CO)(CO)COC(=O)CCP(C)(=O)O
InChIInChI=1S/C13H23O8P/c1-10(2)12(17)21-9-13(6-14,7-15)8-20-11(16)4-5-22(3,18)19/h14-15H,1,4-9H2,2-3H3,(H,18,19)
InChIKeyOFAFZKQSZQQOAJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP-0.09
Rot. Bonds10

About [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid

[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid (PubChem CID 58971329) has the molecular formula C13H23O8P and a molecular weight of 338.29 g/mol. Its IUPAC name is [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid.

Molecular Properties

Compound Name[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
PubChem CID58971329
Molecular FormulaC13H23O8P
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC Name[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
SMILESC=C(C)C(=O)OCC(CO)(CO)COC(=O)CCP(C)(=O)O
InChIInChI=1S/C13H23O8P/c1-10(2)12(17)21-9-13(6-14,7-15)8-20-11(16)4-5-22(3,18)19/h14-15H,1,4-9H2,2-3H3,(H,18,19)
InChIKeyOFAFZKQSZQQOAJ-UHFFFAOYSA-N
XLogP-0.09
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
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

[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid
CID 132594746
ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid
CID 58971330
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphinic acid
CID 130373144
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate
CID 59248547
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 89388463
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)
CID 172699424
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283

Frequently Asked Questions

What is the IUPAC name of [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid?
The IUPAC name of [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid (CID 58971329) is [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid.
What is the SMILES notation for [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid?
The canonical SMILES for [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid is C=C(C)C(=O)OCC(CO)(CO)COC(=O)CCP(C)(=O)O.
What is the InChIKey of [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid?
The InChIKey is OFAFZKQSZQQOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O8P/c1-10(2)12(17)21-9-13(6-14,7-15)8-20-11(16)4-5-22(3,18)19/h14-15H,1,4-9H2,2-3H3,(H,18,19).
What are the key properties of [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid?
[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid has a molecular weight of 338.29 g/mol, XLogP of -0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid is sourced from PubChem (CID 58971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).