2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate

C28H46O9 — CID 20872981

IUPAC2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OCCC(CC)(COC(C)COC(=O)C(=C)C)COC(C)COC(=O)C(=C)C
InChIInChI=1S/C28H46O9/c1-11-28(17-36-23(9)15-34-26(30)20(4)5,18-37-24(10)16-35-27(31)21(6)7)12-13-32-22(8)14-33-25(29)19(2)3/h22-24H,2,4,6,11-18H2,1,3,5,7-10H3
InChIKeyGUWHTJYFIJXYAD-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.35
Rot. Bonds20

About 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate

2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate (PubChem CID 20872981) has the molecular formula C28H46O9 and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate
PubChem CID20872981
Molecular FormulaC28H46O9
Molecular Weight526.67 g/mol
Exact Mass526.31
IUPAC Name2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OCCC(CC)(COC(C)COC(=O)C(=C)C)COC(C)COC(=O)C(=C)C
InChIInChI=1S/C28H46O9/c1-11-28(17-36-23(9)15-34-26(30)20(4)5,18-37-24(10)16-35-27(31)21(6)7)12-13-32-22(8)14-33-25(29)19(2)3/h22-24H,2,4,6,11-18H2,1,3,5,7-10H3
InChIKeyGUWHTJYFIJXYAD-UHFFFAOYSA-N
XLogP4.35
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate (CID 20872981) is 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OCCC(CC)(COC(C)COC(=O)C(=C)C)COC(C)COC(=O)C(=C)C.
What is the InChIKey of 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate?
The InChIKey is GUWHTJYFIJXYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O9/c1-11-28(17-36-23(9)15-34-26(30)20(4)5,18-37-24(10)16-35-27(31)21(6)7)12-13-32-22(8)14-33-25(29)19(2)3/h22-24H,2,4,6,11-18H2,1,3,5,7-10H3.
What are the key properties of 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate?
2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate has a molecular weight of 526.67 g/mol, XLogP of 4.35, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis[1-(2-methylprop-2-enoyloxy)propan-2-yloxymethyl]pentoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 20872981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).