[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate

C18H31O8P — CID 175000234

IUPAC[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCC(COP(=O)(O)O)OC(=O)C(=C)C
InChIInChI=1S/C18H31O8P/c1-14(2)17(19)24-12-10-8-6-5-7-9-11-16(13-25-27(21,22)23)26-18(20)15(3)4/h16H,1,3,5-13H2,2,4H3,(H2,21,22,23)
InChIKeyUTRXGZLOXIADEO-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.43
Rot. Bonds15

About [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate

[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate (PubChem CID 175000234) has the molecular formula C18H31O8P and a molecular weight of 406.41 g/mol. Its IUPAC name is [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
PubChem CID175000234
Molecular FormulaC18H31O8P
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCC(COP(=O)(O)O)OC(=O)C(=C)C
InChIInChI=1S/C18H31O8P/c1-14(2)17(19)24-12-10-8-6-5-7-9-11-16(13-25-27(21,22)23)26-18(20)15(3)4/h16H,1,3,5-13H2,2,4H3,(H2,21,22,23)
InChIKeyUTRXGZLOXIADEO-UHFFFAOYSA-N
XLogP3.43
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
CID 141037886
[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
CID 87224294
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate
CID 174752155
(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
CID 90186290
bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 87234792

Frequently Asked Questions

What is the IUPAC name of [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate?
The IUPAC name of [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate (CID 175000234) is [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate?
The canonical SMILES for [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCC(COP(=O)(O)O)OC(=O)C(=C)C.
What is the InChIKey of [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate?
The InChIKey is UTRXGZLOXIADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O8P/c1-14(2)17(19)24-12-10-8-6-5-7-9-11-16(13-25-27(21,22)23)26-18(20)15(3)4/h16H,1,3,5-13H2,2,4H3,(H2,21,22,23).
What are the key properties of [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate?
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate has a molecular weight of 406.41 g/mol, XLogP of 3.43, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 175000234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).