(6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate

C18H36O9P2 — CID 130472586

IUPAC(6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(OP(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H36O9P2/c1-7-23-28(20,24-8-2)17(27-29(21,25-9-3)26-10-4)14-12-11-13-15-22-18(19)16(5)6/h17H,5,7-15H2,1-4,6H3
InChIKeyQFNUHVFQSNCTQF-UHFFFAOYSA-N
MW458.43 g/mol
LogP5.46
Rot. Bonds18

About (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate

(6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate (PubChem CID 130472586) has the molecular formula C18H36O9P2 and a molecular weight of 458.43 g/mol. Its IUPAC name is (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate
PubChem CID130472586
Molecular FormulaC18H36O9P2
Molecular Weight458.43 g/mol
Exact Mass458.18
IUPAC Name(6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(OP(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H36O9P2/c1-7-23-28(20,24-8-2)17(27-29(21,25-9-3)26-10-4)14-12-11-13-15-22-18(19)16(5)6/h17H,5,7-15H2,1-4,6H3
InChIKeyQFNUHVFQSNCTQF-UHFFFAOYSA-N
XLogP5.46
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
5,5-diethoxypentyl 2-methylprop-2-enoate
CID 123206494
[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid
CID 131972712
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate?
The IUPAC name of (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate (CID 130472586) is (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate?
The canonical SMILES for (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(OP(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate?
The InChIKey is QFNUHVFQSNCTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O9P2/c1-7-23-28(20,24-8-2)17(27-29(21,25-9-3)26-10-4)14-12-11-13-15-22-18(19)16(5)6/h17H,5,7-15H2,1-4,6H3.
What are the key properties of (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate?
(6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate has a molecular weight of 458.43 g/mol, XLogP of 5.46, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-diethoxyphosphoryl-6-diethoxyphosphoryloxyhexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 130472586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).