2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate

C24H40N2O8 — CID 59089595

IUPAC2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)NCC1(C)CC(NC(=O)OCCOCC(C)=O)CC(C)(C)C1
InChIInChI=1S/C24H40N2O8/c1-16(2)20(28)33-13-18(4)34-21(29)25-15-24(7)11-19(10-23(5,6)14-24)26-22(30)32-9-8-31-12-17(3)27/h18-19H,1,8-15H2,2-7H3,(H,25,29)(H,26,30)
InChIKeyARZXENBRSWQTCT-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.14
Rot. Bonds12

About 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate

2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate (PubChem CID 59089595) has the molecular formula C24H40N2O8 and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
PubChem CID59089595
Molecular FormulaC24H40N2O8
Molecular Weight484.59 g/mol
Exact Mass484.28
IUPAC Name2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)NCC1(C)CC(NC(=O)OCCOCC(C)=O)CC(C)(C)C1
InChIInChI=1S/C24H40N2O8/c1-16(2)20(28)33-13-18(4)34-21(29)25-15-24(7)11-19(10-23(5,6)14-24)26-22(30)32-9-8-31-12-17(3)27/h18-19H,1,8-15H2,2-7H3,(H,25,29)(H,26,30)
InChIKeyARZXENBRSWQTCT-UHFFFAOYSA-N
XLogP3.14
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate (CID 59089595) is 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OC(=O)NCC1(C)CC(NC(=O)OCCOCC(C)=O)CC(C)(C)C1.
What is the InChIKey of 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The InChIKey is ARZXENBRSWQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O8/c1-16(2)20(28)33-13-18(4)34-21(29)25-15-24(7)11-19(10-23(5,6)14-24)26-22(30)32-9-8-31-12-17(3)27/h18-19H,1,8-15H2,2-7H3,(H,25,29)(H,26,30).
What are the key properties of 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate has a molecular weight of 484.59 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 59089595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).