1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)

C51H98O12 — CID 173272792

About 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)

1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid) (PubChem CID 173272792) has the molecular formula C51H98O12 and a molecular weight of 903.33 g/mol. Its IUPAC name is 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid).

Molecular Properties

• Compound Name: 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)
• PubChem CID: 173272792
• Molecular Formula: C51H98O12
• Molecular Weight: 903.33 g/mol
• Exact Mass: 902.71
• IUPAC Name: 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCC(O)OCC(COC(O)CCCCCCCCCCC)OC(O)CCCCCCCCCCC
• InChI: InChI=1S/C39H80O6.3C4H6O2/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2;3*1-3(2)4(5)6/h36-42H,4-35H2,1-3H3;3*1H2,2H3,(H,5,6)
• InChIKey: JDJJORQRIYPSAF-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.33
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)?

The IUPAC name of 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid) (CID 173272792) is 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid).

What is the SMILES notation for 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)?

The canonical SMILES for 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCC(O)OCC(COC(O)CCCCCCCCCCC)OC(O)CCCCCCCCCCC.

What is the InChIKey of 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)?

The InChIKey is JDJJORQRIYPSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O6.3C4H6O2/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2;3*1-3(2)4(5)6/h36-42H,4-35H2,1-3H3;3*1H2,2H3,(H,5,6).

What are the key properties of 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)?

1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid) has a molecular weight of 903.33 g/mol, XLogP of 13.06, 41 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 173272792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).