8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate

C30H47O8P — CID 158144102

IUPAC8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOP(=O)(OCCCCCCCCOC(=O)C(=C)C)Oc1ccccc1
InChIInChI=1S/C30H47O8P/c1-26(2)29(31)34-22-16-9-5-7-11-18-24-36-39(33,38-28-20-14-13-15-21-28)37-25-19-12-8-6-10-17-23-35-30(32)27(3)4/h13-15,20-21H,1,3,5-12,16-19,22-25H2,2,4H3
InChIKeyFUHKIYHDTARJGO-UHFFFAOYSA-N
MW566.67 g/mol
LogP8.13
Rot. Bonds24

About 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate

8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate (PubChem CID 158144102) has the molecular formula C30H47O8P and a molecular weight of 566.67 g/mol. Its IUPAC name is 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate
PubChem CID158144102
Molecular FormulaC30H47O8P
Molecular Weight566.67 g/mol
Exact Mass566.30
IUPAC Name8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOP(=O)(OCCCCCCCCOC(=O)C(=C)C)Oc1ccccc1
InChIInChI=1S/C30H47O8P/c1-26(2)29(31)34-22-16-9-5-7-11-18-24-36-39(33,38-28-20-14-13-15-21-28)37-25-19-12-8-6-10-17-23-35-30(32)27(3)4/h13-15,20-21H,1,3,5-12,16-19,22-25H2,2,4H3
InChIKeyFUHKIYHDTARJGO-UHFFFAOYSA-N
XLogP8.13
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 58.13
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

3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate
CID 161139051
2-[hydroxy(phenoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate;phosphoric acid
CID 121347937
heptyl pentyl phenyl phosphate
CID 21454681
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
4-diphenoxyphosphoryloxybutyl prop-2-enoate
CID 164524984
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate?
The IUPAC name of 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate (CID 158144102) is 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate.
What is the SMILES notation for 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate?
The canonical SMILES for 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCOP(=O)(OCCCCCCCCOC(=O)C(=C)C)Oc1ccccc1.
What is the InChIKey of 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate?
The InChIKey is FUHKIYHDTARJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47O8P/c1-26(2)29(31)34-22-16-9-5-7-11-18-24-36-39(33,38-28-20-14-13-15-21-28)37-25-19-12-8-6-10-17-23-35-30(32)27(3)4/h13-15,20-21H,1,3,5-12,16-19,22-25H2,2,4H3.
What are the key properties of 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate?
8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate has a molecular weight of 566.67 g/mol, XLogP of 8.13, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate is sourced from PubChem (CID 158144102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).