ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid

C14H25O7P — CID 58971330

IUPACethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid
SMILESC=C(C)C(=O)OCC(C)(CO)COC(=O)CCP(=O)(O)CC
InChIInChI=1S/C14H25O7P/c1-5-22(18,19)7-6-12(16)20-9-14(4,8-15)10-21-13(17)11(2)3/h15H,2,5-10H2,1,3-4H3,(H,18,19)
InChIKeyZFAQNBMNKSTAOV-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.33
Rot. Bonds10

About ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid

ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid (PubChem CID 58971330) has the molecular formula C14H25O7P and a molecular weight of 336.32 g/mol. Its IUPAC name is ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid.

Molecular Properties

Compound Nameethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid
PubChem CID58971330
Molecular FormulaC14H25O7P
Molecular Weight336.32 g/mol
Exact Mass336.13
IUPAC Nameethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid
SMILESC=C(C)C(=O)OCC(C)(CO)COC(=O)CCP(=O)(O)CC
InChIInChI=1S/C14H25O7P/c1-5-22(18,19)7-6-12(16)20-9-14(4,8-15)10-21-13(17)11(2)3/h15H,2,5-10H2,1,3-4H3,(H,18,19)
InChIKeyZFAQNBMNKSTAOV-UHFFFAOYSA-N
XLogP1.33
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
CID 58971329
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
[2-[[hydroxy-[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87503837
ethyl-[3-(2-methylprop-2-enoyloxy)propyl]phosphinic acid
CID 139789755
[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 88836789
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid
CID 132594746
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
ethylphosphonic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 174621841
[2-(hydroxymethyl)-3-methoxy-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54077344
[2-(hydroxymethyl)-3-(4-hydroxypentanoyloxy)-2-methylpropyl] 4-hydroxypentanoate
CID 101287114

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid?
The IUPAC name of ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid (CID 58971330) is ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid.
What is the SMILES notation for ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid?
The canonical SMILES for ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid is C=C(C)C(=O)OCC(C)(CO)COC(=O)CCP(=O)(O)CC.
What is the InChIKey of ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid?
The InChIKey is ZFAQNBMNKSTAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O7P/c1-5-22(18,19)7-6-12(16)20-9-14(4,8-15)10-21-13(17)11(2)3/h15H,2,5-10H2,1,3-4H3,(H,18,19).
What are the key properties of ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid?
ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid has a molecular weight of 336.32 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 58971330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).