N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid

C18H29NO12P2 — CID 101420429

IUPACN-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid
SMILESC=C(C)C(=O)OCCOP(=O)(O)N=P(O)(OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C
InChIInChI=1S/C18H29NO12P2/c1-13(2)16(20)26-7-10-29-32(23,24)19-33(25,30-11-8-27-17(21)14(3)4)31-12-9-28-18(22)15(5)6/h25H,1,3,5,7-12H2,2,4,6H3,(H,23,24)
InChIKeyPZYKMBRARAQDRJ-UHFFFAOYSA-N
MW513.37 g/mol
LogP2.43
Rot. Bonds16

About N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid

N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid (PubChem CID 101420429) has the molecular formula C18H29NO12P2 and a molecular weight of 513.37 g/mol. Its IUPAC name is N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid.

Molecular Properties

Compound NameN-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid
PubChem CID101420429
Molecular FormulaC18H29NO12P2
Molecular Weight513.37 g/mol
Exact Mass513.12
IUPAC NameN-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid
SMILESC=C(C)C(=O)OCCOP(=O)(O)N=P(O)(OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C
InChIInChI=1S/C18H29NO12P2/c1-13(2)16(20)26-7-10-29-32(23,24)19-33(25,30-11-8-27-17(21)14(3)4)31-12-9-28-18(22)15(5)6/h25H,1,3,5,7-12H2,2,4,6H3,(H,23,24)
InChIKeyPZYKMBRARAQDRJ-UHFFFAOYSA-N
XLogP2.43
TPSA176.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

2-dimethylphosphoryloxyethyl 2-methylprop-2-enoate
CID 54281312
2-dichlorophosphoryloxyethyl 2-methylprop-2-enoate
CID 13363024
dihydroxy(oxo)phosphanium;2-phosphonooxyethyl 2-methylprop-2-enoate
CID 175310560
dilithium;2-(2-methylprop-2-enoyloxy)ethyl phosphate
CID 122611995
magnesium bis(bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] phosphate)
CID 122612579
2-[bis[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryloxy-hydroxyphosphoryl]oxyethyl 2-methylprop-2-enoate
CID 87608005
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
carbanylium;bis(methyl-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphinate);dihydroxide
CID 160914633
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
2-bromoethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphinic acid
CID 175167107
sodium 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 122613092
2-[hydroxy(prop-2-enoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 88502358

Frequently Asked Questions

What is the IUPAC name of N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid?
The IUPAC name of N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid (CID 101420429) is N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid.
What is the SMILES notation for N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid?
The canonical SMILES for N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid is C=C(C)C(=O)OCCOP(=O)(O)N=P(O)(OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C.
What is the InChIKey of N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid?
The InChIKey is PZYKMBRARAQDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO12P2/c1-13(2)16(20)26-7-10-29-32(23,24)19-33(25,30-11-8-27-17(21)14(3)4)31-12-9-28-18(22)15(5)6/h25H,1,3,5,7-12H2,2,4,6H3,(H,23,24).
What are the key properties of N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid?
N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid has a molecular weight of 513.37 g/mol, XLogP of 2.43, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-λ5-phosphanylidene]-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphonamidic acid is sourced from PubChem (CID 101420429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).