6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid

C30H26N2O4 — CID 134400540

About 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid

6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid (PubChem CID 134400540) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid
• PubChem CID: 134400540
• Molecular Formula: C30H26N2O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.19
• IUPAC Name: 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid
• SMILES: N#Cc1c(C#N)c2c(c3c1CCc1cc(O)ccc1-3)-c1ccc(OCCCCCC(=O)O)cc1CC2
• InChI: InChI=1S/C30H26N2O4/c31-16-26-24-9-5-18-14-20(33)7-11-22(18)29(24)30-23-12-8-21(36-13-3-1-2-4-28(34)35)15-19(23)6-10-25(30)27(26)17-32/h7-8,11-12,14-15,33H,1-6,9-10,13H2,(H,34,35)
• InChIKey: TWIPAJOHFIFVCP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid?

The IUPAC name of 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid (CID 134400540) is 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid.

What is the SMILES notation for 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid?

The canonical SMILES for 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid is N#Cc1c(C#N)c2c(c3c1CCc1cc(O)ccc1-3)-c1ccc(OCCCCCC(=O)O)cc1CC2.

What is the InChIKey of 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid?

The InChIKey is TWIPAJOHFIFVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c31-16-26-24-9-5-18-14-20(33)7-11-22(18)29(24)30-23-12-8-21(36-13-3-1-2-4-28(34)35)15-19(23)6-10-25(30)27(26)17-32/h7-8,11-12,14-15,33H,1-6,9-10,13H2,(H,34,35).

What are the key properties of 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid?

6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid is sourced from PubChem (CID 134400540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).