1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate

C74H98O14 — CID 165373653

About 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate

1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate (PubChem CID 165373653) has the molecular formula C74H98O14 and a molecular weight of 1211.58 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate
• PubChem CID: 165373653
• Molecular Formula: C74H98O14
• Molecular Weight: 1211.58 g/mol
• Exact Mass: 1210.70
• IUPAC Name: 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate
• SMILES: C=CC(=O)OCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(CCCCCC)cc(c1OCCOC(=O)/C=C\C(=O)OC)Cc1cc(CCCCCC)cc(c1OCCOC(=O)C=C)C2
• InChI: InChI=1S/C74H98O14/c1-9-16-20-24-28-54-42-58-50-60-44-55(29-25-21-17-10-2)46-62(72(60)86-39-35-82-67(76)14-6)52-64-48-57(31-27-23-19-12-4)49-65(74(64)88-41-37-84-70(79)33-32-69(78)80-8)53-63-47-56(30-26-22-18-11-3)45-61(73(63)87-40-36-83-68(77)15-7)51-59(43-54)71(58)85-38-34-81-66(75)13-5/h13-15,32-33,42-49H,5-7,9-12,16-31,34-41,50-53H2,1-4,8H3/b33-32-
• InChIKey: KRFLYTZYUPOSIW-KARKAFJISA-N
• XLogP: 14.83
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.58
LogP ≤ 5	14.83
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 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate?

The IUPAC name of 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate (CID 165373653) is 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate.

What is the SMILES notation for 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate?

The canonical SMILES for 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate is C=CC(=O)OCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(CCCCCC)cc(c1OCCOC(=O)/C=C\C(=O)OC)Cc1cc(CCCCCC)cc(c1OCCOC(=O)C=C)C2.

What is the InChIKey of 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate?

The InChIKey is KRFLYTZYUPOSIW-KARKAFJISA-N. The full InChI is InChI=1S/C74H98O14/c1-9-16-20-24-28-54-42-58-50-60-44-55(29-25-21-17-10-2)46-62(72(60)86-39-35-82-67(76)14-6)52-64-48-57(31-27-23-19-12-4)49-65(74(64)88-41-37-84-70(79)33-32-69(78)80-8)53-63-47-56(30-26-22-18-11-3)45-61(73(63)87-40-36-83-68(77)15-7)51-59(43-54)71(58)85-38-34-81-66(75)13-5/h13-15,32-33,42-49H,5-7,9-12,16-31,34-41,50-53H2,1-4,8H3/b33-32-.

What are the key properties of 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate?

1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate has a molecular weight of 1211.58 g/mol, XLogP of 14.83, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 4-O-[2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 165373653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).