3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid

C12H21O6P — CID 58974136

IUPAC3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
SMILESC=C(C)C(=O)OC(C)COP(=O)(CC)CCC(=O)O
InChIInChI=1S/C12H21O6P/c1-5-19(16,7-6-11(13)14)17-8-10(4)18-12(15)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,13,14)
InChIKeyAGOJIYLUANPBLM-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.28
Rot. Bonds9

About 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid

3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid (PubChem CID 58974136) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
PubChem CID58974136
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
SMILESC=C(C)C(=O)OC(C)COP(=O)(CC)CCC(=O)O
InChIInChI=1S/C12H21O6P/c1-5-19(16,7-6-11(13)14)17-8-10(4)18-12(15)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,13,14)
InChIKeyAGOJIYLUANPBLM-UHFFFAOYSA-N
XLogP2.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
CID 58974134
3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid
CID 58974155
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
CID 174487029
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2-(2-methylprop-2-enoyloxy)propoxyazanium chloride
CID 19386098
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
1-[bis[2-(2-methylprop-2-enoyloxy)propoxy]phosphanyloxy]propan-2-yl 2-methylprop-2-enoate
CID 139653960
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 19734689

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid (CID 58974136) is 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid is C=C(C)C(=O)OC(C)COP(=O)(CC)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid?
The InChIKey is AGOJIYLUANPBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P/c1-5-19(16,7-6-11(13)14)17-8-10(4)18-12(15)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,13,14).
What are the key properties of 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid?
3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid has a molecular weight of 292.27 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid is sourced from PubChem (CID 58974136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).