4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid

C73H121NO12 — CID 90845999

About 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid

4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid (PubChem CID 90845999) has the molecular formula C73H121NO12 and a molecular weight of 1204.77 g/mol. Its IUPAC name is 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid.

Molecular Properties

• Compound Name: 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid
• PubChem CID: 90845999
• Molecular Formula: C73H121NO12
• Molecular Weight: 1204.77 g/mol
• Exact Mass: 1203.89
• IUPAC Name: 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid
• SMILES: CCCCCCCCCCCCOCCCCOCCCCOCCCCOCCCCOC(=O)C(C)(C)CC(CC(CC(C#N)CC(C)(CC(C)c1ccccc1)C(=O)OCc1ccccc1)C(=O)O)C(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C73H121NO12/c1-7-9-11-13-15-17-19-21-23-31-45-80-46-33-34-47-81-48-35-36-49-82-50-37-38-51-83-52-39-40-54-85-70(78)72(4,5)59-67(69(77)84-53-32-24-22-20-18-16-14-12-10-8-2)56-66(68(75)76)55-64(60-74)58-73(6,57-62(3)65-43-29-26-30-44-65)71(79)86-61-63-41-27-25-28-42-63/h25-30,41-44,62,64,66-67H,7-24,31-40,45-59,61H2,1-6H3,(H,75,76)
• InChIKey: FNCCBPBOZUWHAQ-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 176.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 59
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.77
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid?

The IUPAC name of 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid (CID 90845999) is 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid.

What is the SMILES notation for 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid?

The canonical SMILES for 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid is CCCCCCCCCCCCOCCCCOCCCCOCCCCOCCCCOC(=O)C(C)(C)CC(CC(CC(C#N)CC(C)(CC(C)c1ccccc1)C(=O)OCc1ccccc1)C(=O)O)C(=O)OCCCCCCCCCCCC.

What is the InChIKey of 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid?

The InChIKey is FNCCBPBOZUWHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H121NO12/c1-7-9-11-13-15-17-19-21-23-31-45-80-46-33-34-47-81-48-35-36-49-82-50-37-38-51-83-52-39-40-54-85-70(78)72(4,5)59-67(69(77)84-53-32-24-22-20-18-16-14-12-10-8-2)56-66(68(75)76)55-64(60-74)58-73(6,57-62(3)65-43-29-26-30-44-65)71(79)86-61-63-41-27-25-28-42-63/h25-30,41-44,62,64,66-67H,7-24,31-40,45-59,61H2,1-6H3,(H,75,76).

What are the key properties of 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid?

4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid has a molecular weight of 1204.77 g/mol, XLogP of 18.09, 59 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid is sourced from PubChem (CID 90845999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).