1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)

C94H188O36 — CID 160690729

About 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)

1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol) (PubChem CID 160690729) has the molecular formula C94H188O36 and a molecular weight of 1894.50 g/mol. Its IUPAC name is 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol).

Molecular Properties

• Compound Name: 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)
• PubChem CID: 160690729
• Molecular Formula: C94H188O36
• Molecular Weight: 1894.50 g/mol
• Exact Mass: 1893.29
• IUPAC Name: 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)
• SMILES: C=CCCOC(COCC(O)CC)COCC(O)CO.C=CCCOC(COCC(O)CC)COCC(O)CO.C=CCCOC(COCC(O)CC)COCC(O)CO.C=CCCOCC(O)CC.C=CCCOCC(O)COCC(O)CC.C=CCCOCC(O)COCC(O)CC.C=CCCOCC(O)COCC(O)CC.C=CCCOCC(O)COCC(O)CC
• InChI: InChI=1S/3C14H28O6.4C11H22O4.C8H16O2/c3*1-3-5-6-20-14(10-18-8-12(16)4-2)11-19-9-13(17)7-15;4*1-3-5-6-14-8-11(13)9-15-7-10(12)4-2;1-3-5-6-10-7-8(9)4-2/h3*3,12-17H,1,4-11H2,2H3;4*3,10-13H,1,4-9H2,2H3;3,8-9H,1,4-7H2,2H3
• InChIKey: RPJGUBWBVXAIPD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 530.28 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 88
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)?

The IUPAC name of 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol) (CID 160690729) is 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol).

What is the SMILES notation for 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)?

The canonical SMILES for 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol) is C=CCCOC(COCC(O)CC)COCC(O)CO.C=CCCOC(COCC(O)CC)COCC(O)CO.C=CCCOC(COCC(O)CC)COCC(O)CO.C=CCCOCC(O)CC.C=CCCOCC(O)COCC(O)CC.C=CCCOCC(O)COCC(O)CC.C=CCCOCC(O)COCC(O)CC.C=CCCOCC(O)COCC(O)CC.

What is the InChIKey of 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)?

The InChIKey is RPJGUBWBVXAIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H28O6.4C11H22O4.C8H16O2/c3*1-3-5-6-20-14(10-18-8-12(16)4-2)11-19-9-13(17)7-15;4*1-3-5-6-14-8-11(13)9-15-7-10(12)4-2;1-3-5-6-10-7-8(9)4-2/h3*3,12-17H,1,4-11H2,2H3;4*3,10-13H,1,4-9H2,2H3;3,8-9H,1,4-7H2,2H3.

What are the key properties of 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol)?

1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol) has a molecular weight of 1894.50 g/mol, XLogP of 4.57, 88 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enoxybutan-2-ol;tris(3-[2-but-3-enoxy-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol);tetrakis(1-(3-but-3-enoxy-2-hydroxypropoxy)butan-2-ol) is sourced from PubChem (CID 160690729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).