[2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate

C31H47NO8 — CID 157258003

IUPAC[2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1OC(=O)CCC1CCC(CNC(=O)OC2CCCCC2OC(=O)C(=C)C)CC1
InChIInChI=1S/C31H47NO8/c1-20(2)29(34)38-25-10-6-5-9-24(25)37-28(33)18-17-22-13-15-23(16-14-22)19-32-31(36)40-27-12-8-7-11-26(27)39-30(35)21(3)4/h22-27H,1,3,5-19H2,2,4H3,(H,32,36)
InChIKeyAXCRIVGEBWAOPX-UHFFFAOYSA-N
MW561.72 g/mol
LogP5.70
Rot. Bonds11

About [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate

[2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 157258003) has the molecular formula C31H47NO8 and a molecular weight of 561.72 g/mol. Its IUPAC name is [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate
PubChem CID157258003
Molecular FormulaC31H47NO8
Molecular Weight561.72 g/mol
Exact Mass561.33
IUPAC Name[2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1OC(=O)CCC1CCC(CNC(=O)OC2CCCCC2OC(=O)C(=C)C)CC1
InChIInChI=1S/C31H47NO8/c1-20(2)29(34)38-25-10-6-5-9-24(25)37-28(33)18-17-22-13-15-23(16-14-22)19-32-31(36)40-27-12-8-7-11-26(27)39-30(35)21(3)4/h22-27H,1,3,5-19H2,2,4H3,(H,32,36)
InChIKeyAXCRIVGEBWAOPX-UHFFFAOYSA-N
XLogP5.70
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate (CID 157258003) is [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1OC(=O)CCC1CCC(CNC(=O)OC2CCCCC2OC(=O)C(=C)C)CC1.
What is the InChIKey of [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is AXCRIVGEBWAOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO8/c1-20(2)29(34)38-25-10-6-5-9-24(25)37-28(33)18-17-22-13-15-23(16-14-22)19-32-31(36)40-27-12-8-7-11-26(27)39-30(35)21(3)4/h22-27H,1,3,5-19H2,2,4H3,(H,32,36).
What are the key properties of [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate?
[2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 561.72 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-[[[2-(2-methylprop-2-enoyloxy)cyclohexyl]oxycarbonylamino]methyl]cyclohexyl]propanoyloxy]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 157258003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).