1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

C26H38O4 — CID 155770953

About 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155770953) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
• PubChem CID: 155770953
• Molecular Formula: C26H38O4
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.28
• IUPAC Name: 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCC1(OC=O)CC1
• InChI: InChI=1S/C26H38O4/c1-20-11-12-22(9-5-3-4-7-13-25(15-16-25)24(28)29)21(2)23(20)10-6-8-14-26(17-18-26)30-19-27/h11-12,19H,3-10,13-18H2,1-2H3,(H,28,29)
• InChIKey: VFIRCEJRAFDSAX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155770953) is 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCC1(OC=O)CC1.

What is the InChIKey of 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?

The InChIKey is VFIRCEJRAFDSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-20-11-12-22(9-5-3-4-7-13-25(15-16-25)24(28)29)21(2)23(20)10-6-8-14-26(17-18-26)30-19-27/h11-12,19H,3-10,13-18H2,1-2H3,(H,28,29).

What are the key properties of 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?

1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).