[4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate

C24H38O12 — CID 139763340

About [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate

[4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate (PubChem CID 139763340) has the molecular formula C24H38O12 and a molecular weight of 518.56 g/mol. Its IUPAC name is [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
• PubChem CID: 139763340
• Molecular Formula: C24H38O12
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.24
• IUPAC Name: [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(OC(=O)C(=C)C)(OC(=O)C(=C)C)C(C(C)OCO)(C(C)OCO)C(C)OCO
• InChI: InChI=1S/C24H38O12/c1-14(2)20(28)31-10-23(35-21(29)15(3)4,36-22(30)16(5)6)24(17(7)32-11-25,18(8)33-12-26)19(9)34-13-27/h17-19,25-27H,1,3,5,10-13H2,2,4,6-9H3
• InChIKey: BOXSJSBLWLECOZ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 167.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?

The IUPAC name of [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate (CID 139763340) is [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(OC(=O)C(=C)C)(OC(=O)C(=C)C)C(C(C)OCO)(C(C)OCO)C(C)OCO.

What is the InChIKey of [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?

The InChIKey is BOXSJSBLWLECOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O12/c1-14(2)20(28)31-10-23(35-21(29)15(3)4,36-22(30)16(5)6)24(17(7)32-11-25,18(8)33-12-26)19(9)34-13-27/h17-19,25-27H,1,3,5,10-13H2,2,4,6-9H3.

What are the key properties of [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?

[4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate has a molecular weight of 518.56 g/mol, XLogP of 1.09, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethoxy)-3,3-bis[1-(hydroxymethoxy)ethyl]-2,2-bis(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139763340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).