2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde

C78H96O12 — CID 102004174

About 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde

2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde (PubChem CID 102004174) has the molecular formula C78H96O12 and a molecular weight of 1225.61 g/mol. Its IUPAC name is 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde.

Molecular Properties

• Compound Name: 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde
• PubChem CID: 102004174
• Molecular Formula: C78H96O12
• Molecular Weight: 1225.61 g/mol
• Exact Mass: 1224.69
• IUPAC Name: 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde
• SMILES: CC(C)(C)c1cc2c(OCC=O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)C2
• InChI: InChI=1S/C78H96O12/c1-73(2,3)61-37-49-31-51-39-62(74(4,5)6)41-53(68(51)86-26-20-80)33-55-43-64(76(10,11)12)45-57(70(55)88-28-22-82)35-59-47-66(78(16,17)18)48-60(72(59)90-30-24-84)36-58-46-65(77(13,14)15)44-56(71(58)89-29-23-83)34-54-42-63(75(7,8)9)40-52(69(54)87-27-21-81)32-50(38-61)67(49)85-25-19-79/h19-24,37-48H,25-36H2,1-18H3
• InChIKey: NNSMHDCATUOXJN-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.61
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde?

The IUPAC name of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde (CID 102004174) is 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde.

What is the SMILES notation for 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde?

The canonical SMILES for 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde is CC(C)(C)c1cc2c(OCC=O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)Cc1cc(C(C)(C)C)cc(c1OCC=O)C2.

What is the InChIKey of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde?

The InChIKey is NNSMHDCATUOXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H96O12/c1-73(2,3)61-37-49-31-51-39-62(74(4,5)6)41-53(68(51)86-26-20-80)33-55-43-64(76(10,11)12)45-57(70(55)88-28-22-82)35-59-47-66(78(16,17)18)48-60(72(59)90-30-24-84)36-58-46-65(77(13,14)15)44-56(71(58)89-29-23-83)34-54-42-63(75(7,8)9)40-52(69(54)87-27-21-81)32-50(38-61)67(49)85-25-19-79/h19-24,37-48H,25-36H2,1-18H3.

What are the key properties of 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde?

2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde has a molecular weight of 1225.61 g/mol, XLogP of 14.80, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetaldehyde is sourced from PubChem (CID 102004174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).