[2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate

C40H52O8 — CID 146668869

About [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate

[2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate (PubChem CID 146668869) has the molecular formula C40H52O8 and a molecular weight of 660.85 g/mol. Its IUPAC name is [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate
• PubChem CID: 146668869
• Molecular Formula: C40H52O8
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.37
• IUPAC Name: [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(-c2ccc(OC(=O)C(C)COC)c(C3CCC(C4CCC(OC(=O)C(=C)CO)CC4)CC3)c2)cc1
• InChI: InChI=1S/C40H52O8/c1-26(2)38(42)46-22-6-7-29-8-10-32(11-9-29)34-18-21-37(48-40(44)28(4)25-45-5)36(23-34)33-14-12-30(13-15-33)31-16-19-35(20-17-31)47-39(43)27(3)24-41/h8-11,18,21,23,28,30-31,33,35,41H,1,3,6-7,12-17,19-20,22,24-25H2,2,4-5H3
• InChIKey: BWZLRXBBJBFDHP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate?

The IUPAC name of [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate (CID 146668869) is [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate.

What is the SMILES notation for [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate?

The canonical SMILES for [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate is C=C(C)C(=O)OCCCc1ccc(-c2ccc(OC(=O)C(C)COC)c(C3CCC(C4CCC(OC(=O)C(=C)CO)CC4)CC3)c2)cc1.

What is the InChIKey of [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate?

The InChIKey is BWZLRXBBJBFDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O8/c1-26(2)38(42)46-22-6-7-29-8-10-32(11-9-29)34-18-21-37(48-40(44)28(4)25-45-5)36(23-34)33-14-12-30(13-15-33)31-16-19-35(20-17-31)47-39(43)27(3)24-41/h8-11,18,21,23,28,30-31,33,35,41H,1,3,6-7,12-17,19-20,22,24-25H2,2,4-5H3.

What are the key properties of [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate?

[2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate has a molecular weight of 660.85 g/mol, XLogP of 7.52, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate is sourced from PubChem (CID 146668869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).