3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate

C55H76O13 — CID 155300423

About 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155300423) has the molecular formula C55H76O13 and a molecular weight of 945.20 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155300423
• Molecular Formula: C55H76O13
• Molecular Weight: 945.20 g/mol
• Exact Mass: 944.53
• IUPAC Name: 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc(CCCOC(O)C(=O)OC)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C
• InChI: InChI=1S/C55H76O13/c1-12-14-15-18-40-21-23-42(24-22-40)43-25-26-47(41(13-2)29-43)46-30-44(19-16-27-63-49(56)36(3)4)48(45(31-46)20-17-28-64-54(61)53(60)62-11)65-32-55(33-66-50(57)37(5)6,34-67-51(58)38(7)8)35-68-52(59)39(9)10/h25-26,29-31,40,42,54,61H,3,5,7,9,12-24,27-28,32-35H2,1-2,4,6,8,10-11H3
• InChIKey: PENRMFFPMQDASI-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.20
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate (CID 155300423) is 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc(CCCOC(O)C(=O)OC)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C.

What is the InChIKey of 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is PENRMFFPMQDASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76O13/c1-12-14-15-18-40-21-23-42(24-22-40)43-25-26-47(41(13-2)29-43)46-30-44(19-16-27-63-49(56)36(3)4)48(45(31-46)20-17-28-64-54(61)53(60)62-11)65-32-55(33-66-50(57)37(5)6,34-67-51(58)38(7)8)35-68-52(59)39(9)10/h25-26,29-31,40,42,54,61H,3,5,7,9,12-24,27-28,32-35H2,1-2,4,6,8,10-11H3.

What are the key properties of 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate?

3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 945.20 g/mol, XLogP of 9.99, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(1-hydroxy-2-methoxy-2-oxoethoxy)propyl]-2-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155300423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).