[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate

C30H46N2O10 — CID 59729865

About [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate

[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate (PubChem CID 59729865) has the molecular formula C30H46N2O10 and a molecular weight of 594.70 g/mol. Its IUPAC name is [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
• PubChem CID: 59729865
• Molecular Formula: C30H46N2O10
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.32
• IUPAC Name: [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
• SMILES: C=C(C)CCC(COC(=O)C(=C)C)OC(=O)NCCCCCCNC(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C
• InChI: InChI=1S/C30H46N2O10/c1-20(2)13-14-24(17-38-26(33)21(3)4)41-29(36)31-15-11-9-10-12-16-32-30(37)42-25(18-39-27(34)22(5)6)19-40-28(35)23(7)8/h24-25H,1,3,5,7,9-19H2,2,4,6,8H3,(H,31,36)(H,32,37)
• InChIKey: MOHIIQRLTKBZGH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 155.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate (CID 59729865) is [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate is C=C(C)CCC(COC(=O)C(=C)C)OC(=O)NCCCCCCNC(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C.

What is the InChIKey of [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate?

The InChIKey is MOHIIQRLTKBZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O10/c1-20(2)13-14-24(17-38-26(33)21(3)4)41-29(36)31-15-11-9-10-12-16-32-30(37)42-25(18-39-27(34)22(5)6)19-40-28(35)23(7)8/h24-25H,1,3,5,7,9-19H2,2,4,6,8H3,(H,31,36)(H,32,37).

What are the key properties of [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate?

[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 594.70 g/mol, XLogP of 4.45, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59729865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).