3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate

C62H80O14 — CID 155300525

About 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155300525) has the molecular formula C62H80O14 and a molecular weight of 1049.31 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155300525
• Molecular Formula: C62H80O14
• Molecular Weight: 1049.31 g/mol
• Exact Mass: 1048.55
• IUPAC Name: 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCC2COC(=O)OC2)c1OCC(COC(=O)C(=C)C)(CC1COC(=O)OC1)CC1COC(=O)OC1
• InChI: InChI=1S/C62H80O14/c1-7-9-10-13-43-17-19-48(20-18-43)49-21-23-50(24-22-49)51-25-26-55(47(8-2)28-51)54-29-52(15-11-14-44-33-69-59(65)70-34-44)56(53(30-54)16-12-27-68-57(63)41(3)4)75-39-62(40-76-58(64)42(5)6,31-45-35-71-60(66)72-36-45)32-46-37-73-61(67)74-38-46/h21-26,28-30,43-46,48H,3,5,7-20,27,31-40H2,1-2,4,6H3
• InChIKey: ISSDFJYDILRVSB-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.31
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 155300525) is 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCC2COC(=O)OC2)c1OCC(COC(=O)C(=C)C)(CC1COC(=O)OC1)CC1COC(=O)OC1.

What is the InChIKey of 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is ISSDFJYDILRVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80O14/c1-7-9-10-13-43-17-19-48(20-18-43)49-21-23-50(24-22-49)51-25-26-55(47(8-2)28-51)54-29-52(15-11-14-44-33-69-59(65)70-34-44)56(53(30-54)16-12-27-68-57(63)41(3)4)75-39-62(40-76-58(64)42(5)6,31-45-35-71-60(66)72-36-45)32-46-37-73-61(67)74-38-46/h21-26,28-30,43-46,48H,3,5,7-20,27,31-40H2,1-2,4,6H3.

What are the key properties of 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 1049.31 g/mol, XLogP of 13.43, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155300525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).