1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate

C80H112O14 — CID 165373705

About 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate

1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate (PubChem CID 165373705) has the molecular formula C80H112O14 and a molecular weight of 1297.76 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate
• PubChem CID: 165373705
• Molecular Formula: C80H112O14
• Molecular Weight: 1297.76 g/mol
• Exact Mass: 1296.81
• IUPAC Name: 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(CCCCCCC)cc1Cc1cc(CCCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCCCCC)cc(c1OCCOC(=O)CC(=O)OC)C2
• InChI: InChI=1S/C80H112O14/c1-12-16-20-24-28-32-60-44-64-52-66-46-61(33-29-25-21-17-13-2)48-68(75(66)89-38-41-92-78(83)57(5)6)54-70-50-63(35-31-27-23-19-15-4)51-71(77(70)91-40-43-94-80(85)59(9)10)55-69-49-62(34-30-26-22-18-14-3)47-67(76(69)90-39-42-93-79(84)58(7)8)53-65(45-60)74(64)88-37-36-87-73(82)56-72(81)86-11/h44-51H,5,7,9,12-43,52-56H2,1-4,6,8,10-11H3
• InChIKey: XFXJJNUJBUMZCL-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.76
LogP ≤ 5	17.39
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

The IUPAC name of 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate (CID 165373705) is 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate.

What is the SMILES notation for 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

The canonical SMILES for 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate is C=C(C)C(=O)OCCOc1c2cc(CCCCCCC)cc1Cc1cc(CCCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCCCCC)cc(c1OCCOC(=O)CC(=O)OC)C2.

What is the InChIKey of 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

The InChIKey is XFXJJNUJBUMZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H112O14/c1-12-16-20-24-28-32-60-44-64-52-66-46-61(33-29-25-21-17-13-2)48-68(75(66)89-38-41-92-78(83)57(5)6)54-70-50-63(35-31-27-23-19-15-4)51-71(77(70)91-40-43-94-80(85)59(9)10)55-69-49-62(34-30-26-22-18-14-3)47-67(76(69)90-39-42-93-79(84)58(7)8)53-65(45-60)74(64)88-37-36-87-73(82)56-72(81)86-11/h44-51H,5,7,9,12-43,52-56H2,1-4,6,8,10-11H3.

What are the key properties of 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate has a molecular weight of 1297.76 g/mol, XLogP of 17.39, 45 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 3-O-[2-[[5,11,17,23-tetraheptyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate is sourced from PubChem (CID 165373705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).