1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate

C81H104O19 — CID 146668035

About 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate

1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate (PubChem CID 146668035) has the molecular formula C81H104O19 and a molecular weight of 1381.70 g/mol. Its IUPAC name is 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate.

Molecular Properties

• Compound Name: 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate
• PubChem CID: 146668035
• Molecular Formula: C81H104O19
• Molecular Weight: 1381.70 g/mol
• Exact Mass: 1380.72
• IUPAC Name: 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate
• SMILES: C=C(C)C(=O)OC1CCC(C2CCC(c3cc(-c4ccc(OC(=O)C(C)CO)cc4)ccc3OCCOC(=O)/C(=C/C=C(/COC)C(=O)OCCC3CCC(C4CCC(c5cc(-c6ccc(OC(=O)C(C)COC)cc6)ccc5OCCOC(=O)C(=C)CO)CC4)CC3)COC)CC2)CC1
• InChI: InChI=1S/C81H104O19/c1-52(2)76(84)98-69-31-23-60(24-32-69)59-15-19-64(20-16-59)73-46-65(61-25-33-70(34-26-61)99-78(86)54(4)48-83)30-38-75(73)94-42-44-97-81(89)68(51-92-8)22-21-67(50-91-7)80(88)95-40-39-56-9-11-57(12-10-56)58-13-17-63(18-14-58)72-45-66(29-37-74(72)93-41-43-96-77(85)53(3)47-82)62-27-35-71(36-28-62)100-79(87)55(5)49-90-6/h21-22,25-30,33-38,45-46,54-60,63-64,69,82-83H,1,3,9-20,23-24,31-32,39-44,47-51H2,2,4-8H3/b67-21-,68-22+
• InChIKey: ZBLCFEIIBAZEEO-WUACVCFBSA-N
• XLogP: 13.95
• TPSA: 244.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.70
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate?

The IUPAC name of 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate (CID 146668035) is 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate.

What is the SMILES notation for 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate?

The canonical SMILES for 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate is C=C(C)C(=O)OC1CCC(C2CCC(c3cc(-c4ccc(OC(=O)C(C)CO)cc4)ccc3OCCOC(=O)/C(=C/C=C(/COC)C(=O)OCCC3CCC(C4CCC(c5cc(-c6ccc(OC(=O)C(C)COC)cc6)ccc5OCCOC(=O)C(=C)CO)CC4)CC3)COC)CC2)CC1.

What is the InChIKey of 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate?

The InChIKey is ZBLCFEIIBAZEEO-WUACVCFBSA-N. The full InChI is InChI=1S/C81H104O19/c1-52(2)76(84)98-69-31-23-60(24-32-69)59-15-19-64(20-16-59)73-46-65(61-25-33-70(34-26-61)99-78(86)54(4)48-83)30-38-75(73)94-42-44-97-81(89)68(51-92-8)22-21-67(50-91-7)80(88)95-40-39-56-9-11-57(12-10-56)58-13-17-63(18-14-58)72-45-66(29-37-74(72)93-41-43-96-77(85)53(3)47-82)62-27-35-71(36-28-62)100-79(87)55(5)49-90-6/h21-22,25-30,33-38,45-46,54-60,63-64,69,82-83H,1,3,9-20,23-24,31-32,39-44,47-51H2,2,4-8H3/b67-21-,68-22+.

What are the key properties of 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate?

1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate has a molecular weight of 1381.70 g/mol, XLogP of 13.95, 35 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate is sourced from PubChem (CID 146668035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).