1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate

C31H45NO12 — CID 58059954

About 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate

1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate (PubChem CID 58059954) has the molecular formula C31H45NO12 and a molecular weight of 623.70 g/mol. Its IUPAC name is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate.

Molecular Properties

• Compound Name: 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
• PubChem CID: 58059954
• Molecular Formula: C31H45NO12
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.29
• IUPAC Name: 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCCCCCNC(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C
• InChI: InChI=1S/C31H45NO12/c1-20(2)27(34)39-16-24(17-40-28(35)21(3)4)43-26(33)14-12-10-9-11-13-15-32-31(38)44-25(18-41-29(36)22(5)6)19-42-30(37)23(7)8/h24-25H,1,3,5,7,9-19H2,2,4,6,8H3,(H,32,38)
• InChIKey: NGDICYLSXQKXQU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?

The IUPAC name of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate (CID 58059954) is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate.

What is the SMILES notation for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?

The canonical SMILES for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCCCCCNC(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C.

What is the InChIKey of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?

The InChIKey is NGDICYLSXQKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO12/c1-20(2)27(34)39-16-24(17-40-28(35)21(3)4)43-26(33)14-12-10-9-11-13-15-32-31(38)44-25(18-41-29(36)22(5)6)19-42-30(37)23(7)8/h24-25H,1,3,5,7,9-19H2,2,4,6,8H3,(H,32,38).

What are the key properties of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?

1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate has a molecular weight of 623.70 g/mol, XLogP of 3.81, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate is sourced from PubChem (CID 58059954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).