methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate

C78H112O16 — CID 157142839

About methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate

methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate (PubChem CID 157142839) has the molecular formula C78H112O16 and a molecular weight of 1305.74 g/mol. Its IUPAC name is methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate.

Molecular Properties

• Compound Name: methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate
• PubChem CID: 157142839
• Molecular Formula: C78H112O16
• Molecular Weight: 1305.74 g/mol
• Exact Mass: 1304.80
• IUPAC Name: methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate
• SMILES: C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)C=C.C=CC(=O)OCOc1ccc(Cc2ccc(C3CCC(CCCCC)CC3)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OC(=O)COC(=O)C=C)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C34H32O9.C28H36O3.C7H8O4.9CH4/c1-3-31(35)39-21-33(37)42-29-15-13-26(14-16-29)24-7-5-23(6-8-24)25-9-11-27(12-10-25)34(38)43-30-19-17-28(18-20-30)40-22-41-32(36)4-2;1-3-5-6-7-22-8-14-25(15-9-22)26-16-10-23(11-17-26)20-24-12-18-27(19-13-24)30-21-31-28(29)4-2;1-3-6(8)10-5-11-7(9)4-2;;;;;;;;;/h3-12,17-20,26,29H,1-2,13-16,21-22H2;4,10-13,16-19,22,25H,2-3,5-9,14-15,20-21H2,1H3;3-4H,1-2,5H2;9*1H4
• InChIKey: AKJNRGZLFHULGK-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.74
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate?

The IUPAC name of methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate (CID 157142839) is methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate.

What is the SMILES notation for methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate?

The canonical SMILES for methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate is C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)C=C.C=CC(=O)OCOc1ccc(Cc2ccc(C3CCC(CCCCC)CC3)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OC(=O)COC(=O)C=C)CC4)cc3)cc2)cc1.

What is the InChIKey of methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate?

The InChIKey is AKJNRGZLFHULGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O9.C28H36O3.C7H8O4.9CH4/c1-3-31(35)39-21-33(37)42-29-15-13-26(14-16-29)24-7-5-23(6-8-24)25-9-11-27(12-10-25)34(38)43-30-19-17-28(18-20-30)40-22-41-32(36)4-2;1-3-5-6-7-22-8-14-25(15-9-22)26-16-10-23(11-17-26)20-24-12-18-27(19-13-24)30-21-31-28(29)4-2;1-3-6(8)10-5-11-7(9)4-2;;;;;;;;;/h3-12,17-20,26,29H,1-2,13-16,21-22H2;4,10-13,16-19,22,25H,2-3,5-9,14-15,20-21H2,1H3;3-4H,1-2,5H2;9*1H4.

What are the key properties of methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate?

methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate has a molecular weight of 1305.74 g/mol, XLogP of 19.26, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate is sourced from PubChem (CID 157142839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).