1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate

C51H92O9 — CID 18355889

IUPAC1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCC)OCC(COC(CCCCCCCCCCC)OC(=O)C(=C)C)OC(CCCCCCCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C51H92O9/c1-10-13-16-19-22-25-28-31-34-37-46(58-49(52)42(4)5)55-40-45(57-48(60-51(54)44(8)9)39-36-33-30-27-24-21-18-15-12-3)41-56-47(59-50(53)43(6)7)38-35-32-29-26-23-20-17-14-11-2/h45-48H,4,6,8,10-41H2,1-3,5,7,9H3
InChIKeyCDXPWAQFGMKWED-UHFFFAOYSA-N
MW849.29 g/mol
LogP14.50
Rot. Bonds44

About 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate

1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate (PubChem CID 18355889) has the molecular formula C51H92O9 and a molecular weight of 849.29 g/mol. Its IUPAC name is 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate
PubChem CID18355889
Molecular FormulaC51H92O9
Molecular Weight849.29 g/mol
Exact Mass848.67
IUPAC Name1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCC)OCC(COC(CCCCCCCCCCC)OC(=O)C(=C)C)OC(CCCCCCCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C51H92O9/c1-10-13-16-19-22-25-28-31-34-37-46(58-49(52)42(4)5)55-40-45(57-48(60-51(54)44(8)9)39-36-33-30-27-24-21-18-15-12-3)41-56-47(59-50(53)43(6)7)38-35-32-29-26-23-20-17-14-11-2/h45-48H,4,6,8,10-41H2,1-3,5,7,9H3
InChIKeyCDXPWAQFGMKWED-UHFFFAOYSA-N
XLogP14.50
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.29
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate (CID 18355889) is 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCCC)OCC(COC(CCCCCCCCCCC)OC(=O)C(=C)C)OC(CCCCCCCCCCC)OC(=O)C(=C)C.
What is the InChIKey of 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate?
The InChIKey is CDXPWAQFGMKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H92O9/c1-10-13-16-19-22-25-28-31-34-37-46(58-49(52)42(4)5)55-40-45(57-48(60-51(54)44(8)9)39-36-33-30-27-24-21-18-15-12-3)41-56-47(59-50(53)43(6)7)38-35-32-29-26-23-20-17-14-11-2/h45-48H,4,6,8,10-41H2,1-3,5,7,9H3.
What are the key properties of 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate?
1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate has a molecular weight of 849.29 g/mol, XLogP of 14.50, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 18355889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).