cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate

C26H36O6 — CID 167052818

IUPACcyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)C(/C=C(\C)C(=O)OC1CCCCC1)C(C3)C2
InChIInChI=1S/C26H36O6/c1-16(2)24(28)30-15-23(27)32-26-12-18-10-19(13-26)22(20(11-18)14-26)9-17(3)25(29)31-21-7-5-4-6-8-21/h9,18-22H,1,4-8,10-15H2,2-3H3/b17-9+
InChIKeyNTQBIDOSGHEGQX-RQZCQDPDSA-N
MW444.57 g/mol
LogP4.67
Rot. Bonds7

About cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate

cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate (PubChem CID 167052818) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate
PubChem CID167052818
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Namecyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)C(/C=C(\C)C(=O)OC1CCCCC1)C(C3)C2
InChIInChI=1S/C26H36O6/c1-16(2)24(28)30-15-23(27)32-26-12-18-10-19(13-26)22(20(11-18)14-26)9-17(3)25(29)31-21-7-5-4-6-8-21/h9,18-22H,1,4-8,10-15H2,2-3H3/b17-9+
InChIKeyNTQBIDOSGHEGQX-RQZCQDPDSA-N
XLogP4.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate?
The IUPAC name of cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate (CID 167052818) is cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate.
What is the SMILES notation for cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate?
The canonical SMILES for cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate is C=C(C)C(=O)OCC(=O)OC12CC3CC(C1)C(/C=C(\C)C(=O)OC1CCCCC1)C(C3)C2.
What is the InChIKey of cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate?
The InChIKey is NTQBIDOSGHEGQX-RQZCQDPDSA-N. The full InChI is InChI=1S/C26H36O6/c1-16(2)24(28)30-15-23(27)32-26-12-18-10-19(13-26)22(20(11-18)14-26)9-17(3)25(29)31-21-7-5-4-6-8-21/h9,18-22H,1,4-8,10-15H2,2-3H3/b17-9+.
What are the key properties of cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate?
cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate is sourced from PubChem (CID 167052818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).