3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate

C20H27O8P — CID 161139051

IUPAC3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOP(=O)(OCCCOC(=O)C(=C)C)Oc1ccccc1
InChIInChI=1S/C20H27O8P/c1-16(2)19(21)24-12-8-14-26-29(23,28-18-10-6-5-7-11-18)27-15-9-13-25-20(22)17(3)4/h5-7,10-11H,1,3,8-9,12-15H2,2,4H3
InChIKeyUNELYTKIFXXFQN-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.23
Rot. Bonds14

About 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate

3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate (PubChem CID 161139051) has the molecular formula C20H27O8P and a molecular weight of 426.40 g/mol. Its IUPAC name is 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate
PubChem CID161139051
Molecular FormulaC20H27O8P
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOP(=O)(OCCCOC(=O)C(=C)C)Oc1ccccc1
InChIInChI=1S/C20H27O8P/c1-16(2)19(21)24-12-8-14-26-29(23,28-18-10-6-5-7-11-18)27-15-9-13-25-20(22)17(3)4/h5-7,10-11H,1,3,8-9,12-15H2,2,4H3
InChIKeyUNELYTKIFXXFQN-UHFFFAOYSA-N
XLogP4.23
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate
CID 158144102
2-[hydroxy(phenoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate;phosphoric acid
CID 121347937
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
4-diphenoxyphosphoryloxybutyl prop-2-enoate
CID 164524984
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
heptyl pentyl phenyl phosphate
CID 21454681
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate (CID 161139051) is 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOP(=O)(OCCCOC(=O)C(=C)C)Oc1ccccc1.
What is the InChIKey of 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate?
The InChIKey is UNELYTKIFXXFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O8P/c1-16(2)19(21)24-12-8-14-26-29(23,28-18-10-6-5-7-11-18)27-15-9-13-25-20(22)17(3)4/h5-7,10-11H,1,3,8-9,12-15H2,2,4H3.
What are the key properties of 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate?
3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate has a molecular weight of 426.40 g/mol, XLogP of 4.23, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 161139051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).