2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)

C33H58O17 — CID 172699424

About 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid) (PubChem CID 172699424) has the molecular formula C33H58O17 and a molecular weight of 726.81 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid).

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)
• PubChem CID: 172699424
• Molecular Formula: C33H58O17
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.37
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OCC(CO)(CO)COCCC.OCC(CO)(CO)CO
• InChI: InChI=1S/C12H22O5.C5H12O4.4C4H6O2/c1-4-5-16-8-12(6-13,7-14)9-17-11(15)10(2)3;6-1-5(2-7,3-8)4-9;4*1-3(2)4(5)6/h13-14H,2,4-9H2,1,3H3;6-9H,1-4H2;4*1H2,2H3,(H,5,6)
• InChIKey: CTLKMRRRZJDOPN-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 306.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid) (CID 172699424) is 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid).

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OCC(CO)(CO)COCCC.OCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)?

The InChIKey is CTLKMRRRZJDOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5.C5H12O4.4C4H6O2/c1-4-5-16-8-12(6-13,7-14)9-17-11(15)10(2)3;6-1-5(2-7,3-8)4-9;4*1-3(2)4(5)6/h13-14H,2,4-9H2,1,3H3;6-9H,1-4H2;4*1H2,2H3,(H,5,6).

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)?

2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid) has a molecular weight of 726.81 g/mol, XLogP of 1.03, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 172699424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).