[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C40H62O6 — CID 138711135

About [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138711135) has the molecular formula C40H62O6 and a molecular weight of 638.93 g/mol. Its IUPAC name is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 138711135
• Molecular Formula: C40H62O6
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.45
• IUPAC Name: [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCCCCC)CC3)CC2)cc1)COC(=O)C(=C)COC
• InChI: InChI=1S/C40H62O6/c1-5-6-7-8-9-10-11-32-14-18-35(19-15-32)37-22-24-38(25-23-37)36-20-16-33(17-21-36)12-13-34(28-45-39(42)30(2)26-41)29-46-40(43)31(3)27-44-4/h16-17,20-21,32,34-35,37-38,41H,2-3,5-15,18-19,22-29H2,1,4H3
• InChIKey: MHBNPJCDQVEVMP-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 138711135) is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCCCCC)CC3)CC2)cc1)COC(=O)C(=C)COC.

What is the InChIKey of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is MHBNPJCDQVEVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O6/c1-5-6-7-8-9-10-11-32-14-18-35(19-15-32)37-22-24-38(25-23-37)36-20-16-33(17-21-36)12-13-34(28-45-39(42)30(2)26-41)29-46-40(43)31(3)27-44-4/h16-17,20-21,32,34-35,37-38,41H,2-3,5-15,18-19,22-29H2,1,4H3.

What are the key properties of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 638.93 g/mol, XLogP of 8.90, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138711135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).