4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate

C38H46O9 — CID 154624735

About 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate (PubChem CID 154624735) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate.

Molecular Properties

• Compound Name: 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate
• PubChem CID: 154624735
• Molecular Formula: C38H46O9
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.31
• IUPAC Name: 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate
• SMILES: C=C(C)C(=O)OCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC3CCCCC3)cc2)cc1
• InChI: InChI=1S/C38H46O9/c1-28(2)37(41)46-26-25-44-32-18-13-30(14-19-32)15-22-35(39)31-16-20-33(21-17-31)43-23-9-4-5-10-24-45-38(42)29(3)27-36(40)47-34-11-7-6-8-12-34/h13-22,34H,1,3-12,23-27H2,2H3/b22-15+
• InChIKey: IKQCAPOEVRUJMN-PXLXIMEGSA-N
• XLogP: 7.39
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate?

The IUPAC name of 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate (CID 154624735) is 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate.

What is the SMILES notation for 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate?

The canonical SMILES for 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate is C=C(C)C(=O)OCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC3CCCCC3)cc2)cc1.

What is the InChIKey of 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate?

The InChIKey is IKQCAPOEVRUJMN-PXLXIMEGSA-N. The full InChI is InChI=1S/C38H46O9/c1-28(2)37(41)46-26-25-44-32-18-13-30(14-19-32)15-22-35(39)31-16-20-33(21-17-31)43-23-9-4-5-10-24-45-38(42)29(3)27-36(40)47-34-11-7-6-8-12-34/h13-22,34H,1,3-12,23-27H2,2H3/b22-15+.

What are the key properties of 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate?

4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate has a molecular weight of 646.78 g/mol, XLogP of 7.39, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).