[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C37H48O6 — CID 146668668

About [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668668) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 146668668
• Molecular Formula: C37H48O6
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.35
• IUPAC Name: [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
• SMILES: C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)c(C3CCC(C4CCC(CCC)CC4)CC3)c2)cc1
• InChI: InChI=1S/C37H48O6/c1-6-7-27-8-10-28(11-9-27)29-12-14-31(15-13-29)34-22-32(18-21-35(34)43-37(39)26(3)24-41-5)30-16-19-33(20-17-30)42-36(38)25(2)23-40-4/h16-22,27-29,31H,2-3,6-15,23-24H2,1,4-5H3
• InChIKey: WFVZLOBCANWEQX-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 146668668) is [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The canonical SMILES for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)c(C3CCC(C4CCC(CCC)CC4)CC3)c2)cc1.

What is the InChIKey of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The InChIKey is WFVZLOBCANWEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O6/c1-6-7-27-8-10-28(11-9-27)29-12-14-31(15-13-29)34-22-32(18-21-35(34)43-37(39)26(3)24-41-5)30-16-19-33(20-17-30)42-36(38)25(2)23-40-4/h16-22,27-29,31H,2-3,6-15,23-24H2,1,4-5H3.

What are the key properties of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 588.79 g/mol, XLogP of 8.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).