2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate

C103H139FO18 — CID 158706073

About 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate

2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 158706073) has the molecular formula C103H139FO18 and a molecular weight of 1684.22 g/mol. Its IUPAC name is 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 158706073
• Molecular Formula: C103H139FO18
• Molecular Weight: 1684.22 g/mol
• Exact Mass: 1682.99
• IUPAC Name: 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=C)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2C)cc(OC(=C)C(=C)C)c1-c1cc(OCC(CO)(CO)CCC)cc(OCC(CO)(CO)CCC)c1.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCOc3ccc(CCCCCCC)cc3)c(F)c2)cc(CCCOC(=O)C(=C)C)c1OCC1COC(=O)OC1
• InChI: InChI=1S/C57H82O8.C46H57FO10/c1-11-14-15-17-45-19-21-46(22-20-45)47-23-24-53(42(8)28-47)49-29-48(18-16-27-62-43(9)40(4)5)55(54(32-49)65-44(10)41(6)7)50-30-51(63-38-56(34-58,35-59)25-12-2)33-52(31-50)64-39-57(36-60,37-61)26-13-3;1-6-7-8-9-10-13-34-16-19-40(20-17-34)51-24-25-52-42-21-18-36(28-41(42)47)39-26-37(14-11-22-53-44(48)32(2)3)43(55-29-35-30-56-46(50)57-31-35)38(27-39)15-12-23-54-45(49)33(4)5/h23-24,28-33,45-46,58-61H,4,6,9-22,25-27,34-39H2,1-3,5,7-8H3;16-21,26-28,35H,2,4,6-15,22-25,29-31H2,1,3,5H3
• InChIKey: IICYPNHSTMYSJC-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 233.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 55
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.22
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate (CID 158706073) is 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=C)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2C)cc(OC(=C)C(=C)C)c1-c1cc(OCC(CO)(CO)CCC)cc(OCC(CO)(CO)CCC)c1.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCOc3ccc(CCCCCCC)cc3)c(F)c2)cc(CCCOC(=O)C(=C)C)c1OCC1COC(=O)OC1.

What is the InChIKey of 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is IICYPNHSTMYSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H82O8.C46H57FO10/c1-11-14-15-17-45-19-21-46(22-20-45)47-23-24-53(42(8)28-47)49-29-48(18-16-27-62-43(9)40(4)5)55(54(32-49)65-44(10)41(6)7)50-30-51(63-38-56(34-58,35-59)25-12-2)33-52(31-50)64-39-57(36-60,37-61)26-13-3;1-6-7-8-9-10-13-34-16-19-40(20-17-34)51-24-25-52-42-21-18-36(28-41(42)47)39-26-37(14-11-22-53-44(48)32(2)3)43(55-29-35-30-56-46(50)57-31-35)38(27-39)15-12-23-54-45(49)33(4)5/h23-24,28-33,45-46,58-61H,4,6,9-22,25-27,34-39H2,1-3,5,7-8H3;16-21,26-28,35H,2,4,6-15,22-25,29-31H2,1,3,5H3.

What are the key properties of 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 1684.22 g/mol, XLogP of 22.72, 55 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2,2-bis(hydroxymethyl)pentoxy]-5-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl]-2-propylpropane-1,3-diol;3-[5-[3-fluoro-4-[2-(4-heptylphenoxy)ethoxy]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 158706073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).