1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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

C75H92O18 — CID 165373464

About 1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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 165373464) has the molecular formula C75H92O18 and a molecular weight of 1281.54 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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: 165373464
• Molecular Formula: C75H92O18
• Molecular Weight: 1281.54 g/mol
• Exact Mass: 1280.63
• IUPAC Name: 1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)/C=C\C(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)C2
• InChI: InChI=1S/C75H92O18/c1-9-17-21-25-63(76)51-39-55-47-57-41-52(64(77)26-22-18-10-2)43-59(73(57)91-36-32-87-68(81)14-6)49-61-45-54(66(79)28-24-20-12-4)46-62(75(61)93-38-34-89-71(84)30-29-70(83)85-16-8)50-60-44-53(65(78)27-23-19-11-3)42-58(74(60)92-37-33-88-69(82)15-7)48-56(40-51)72(55)90-35-31-86-67(80)13-5/h13-15,29-30,39-46H,5-7,9-12,16-28,31-38,47-50H2,1-4,8H3/b30-29-
• InChIKey: MMTLNUPDZDDFCY-FLWNBWAVSA-N
• XLogP: 13.78
• TPSA: 236.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.54
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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 165373464) is 1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)/C=C\C(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)C2.

What is the InChIKey of 1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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 MMTLNUPDZDDFCY-FLWNBWAVSA-N. The full InChI is InChI=1S/C75H92O18/c1-9-17-21-25-63(76)51-39-55-47-57-41-52(64(77)26-22-18-10-2)43-59(73(57)91-36-32-87-68(81)14-6)49-61-45-54(66(79)28-24-20-12-4)46-62(75(61)93-38-34-89-71(84)30-29-70(83)85-16-8)50-60-44-53(65(78)27-23-19-11-3)42-58(74(60)92-37-33-88-69(82)15-7)48-56(40-51)72(55)90-35-31-86-67(80)13-5/h13-15,29-30,39-46H,5-7,9-12,16-28,31-38,47-50H2,1-4,8H3/b30-29-.

What are the key properties of 1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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 1281.54 g/mol, XLogP of 13.78, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 4-O-[2-[[5,11,17,23-tetra(hexanoyl)-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 165373464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).