[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid

C13H26O8P2 — CID 132594746

IUPAC[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid
SMILESCC(C)(COC(=O)CCP(C)(=O)O)COC(=O)CCP(C)(=O)O
InChIInChI=1S/C13H26O8P2/c1-13(2,9-20-11(14)5-7-22(3,16)17)10-21-12(15)6-8-23(4,18)19/h5-10H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyGYSLWZLHPGUMMO-UHFFFAOYSA-N
MW372.29 g/mol
LogP1.68
Rot. Bonds10

About [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid

[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid (PubChem CID 132594746) has the molecular formula C13H26O8P2 and a molecular weight of 372.29 g/mol. Its IUPAC name is [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid.

Molecular Properties

Compound Name[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid
PubChem CID132594746
Molecular FormulaC13H26O8P2
Molecular Weight372.29 g/mol
Exact Mass372.11
IUPAC Name[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid
SMILESCC(C)(COC(=O)CCP(C)(=O)O)COC(=O)CCP(C)(=O)O
InChIInChI=1S/C13H26O8P2/c1-13(2,9-20-11(14)5-7-22(3,16)17)10-21-12(15)6-8-23(4,18)19/h5-10H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyGYSLWZLHPGUMMO-UHFFFAOYSA-N
XLogP1.68
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
CID 58971329
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid
CID 89367393
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
(4-amino-3,4-dioxobutyl)-methylphosphinic acid
CID 15653739
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid?
The IUPAC name of [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid (CID 132594746) is [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid.
What is the SMILES notation for [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid?
The canonical SMILES for [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid is CC(C)(COC(=O)CCP(C)(=O)O)COC(=O)CCP(C)(=O)O.
What is the InChIKey of [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid?
The InChIKey is GYSLWZLHPGUMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O8P2/c1-13(2,9-20-11(14)5-7-22(3,16)17)10-21-12(15)6-8-23(4,18)19/h5-10H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid?
[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid has a molecular weight of 372.29 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid is sourced from PubChem (CID 132594746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).