[1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate

C33H54N2O10 — CID 139530572

About [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate

[1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate (PubChem CID 139530572) has the molecular formula C33H54N2O10 and a molecular weight of 638.80 g/mol. Its IUPAC name is [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate
• PubChem CID: 139530572
• Molecular Formula: C33H54N2O10
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.38
• IUPAC Name: [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OC(COC(=O)NCCCCCCNC(=O)OCC(COC1CCCCC1)OC(=O)C(=C)C)COC1CCCCC1
• InChI: InChI=1S/C33H54N2O10/c1-4-30(36)44-28(21-40-26-15-9-7-10-16-26)23-42-32(38)34-19-13-5-6-14-20-35-33(39)43-24-29(45-31(37)25(2)3)22-41-27-17-11-8-12-18-27/h4,26-29H,1-2,5-24H2,3H3,(H,34,38)(H,35,39)
• InChIKey: KDYUXENJYIQDFL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	5.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate?

The IUPAC name of [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate (CID 139530572) is [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate is C=CC(=O)OC(COC(=O)NCCCCCCNC(=O)OCC(COC1CCCCC1)OC(=O)C(=C)C)COC1CCCCC1.

What is the InChIKey of [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate?

The InChIKey is KDYUXENJYIQDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N2O10/c1-4-30(36)44-28(21-40-26-15-9-7-10-16-26)23-42-32(38)34-19-13-5-6-14-20-35-33(39)43-24-29(45-31(37)25(2)3)22-41-27-17-11-8-12-18-27/h4,26-29H,1-2,5-24H2,3H3,(H,34,38)(H,35,39).

What are the key properties of [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate?

[1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 638.80 g/mol, XLogP of 5.28, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139530572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).