5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid

C24H33NO4 — CID 66752084

About 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid

5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (PubChem CID 66752084) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
• PubChem CID: 66752084
• Molecular Formula: C24H33NO4
• Molecular Weight: 399.53 g/mol
• Exact Mass: 399.24
• IUPAC Name: 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
• SMILES: CC1(C=CCCCCCCC#N)CCc2cc(OCCCCC(=O)O)ccc2O1
• InChI: InChI=1S/C24H33NO4/c1-24(15-8-5-3-2-4-6-9-17-25)16-14-20-19-21(12-13-22(20)29-24)28-18-10-7-11-23(26)27/h8,12-13,15,19H,2-7,9-11,14,16,18H2,1H3,(H,26,27)
• InChIKey: PKSLOWQWOCILKW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?

The IUPAC name of 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (CID 66752084) is 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.

What is the SMILES notation for 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?

The canonical SMILES for 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is CC1(C=CCCCCCCC#N)CCc2cc(OCCCCC(=O)O)ccc2O1.

What is the InChIKey of 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?

The InChIKey is PKSLOWQWOCILKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-24(15-8-5-3-2-4-6-9-17-25)16-14-20-19-21(12-13-22(20)29-24)28-18-10-7-11-23(26)27/h8,12-13,15,19H,2-7,9-11,14,16,18H2,1H3,(H,26,27).

What are the key properties of 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?

5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid has a molecular weight of 399.53 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is sourced from PubChem (CID 66752084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).