1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid

C118H194O10 — CID 157481665

About 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid

1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid (PubChem CID 157481665) has the molecular formula C118H194O10 and a molecular weight of 1772.84 g/mol. Its IUPAC name is 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid.

Molecular Properties

• Compound Name: 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
• PubChem CID: 157481665
• Molecular Formula: C118H194O10
• Molecular Weight: 1772.84 g/mol
• Exact Mass: 1771.47
• IUPAC Name: 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
• SMILES: CC(C)(C)CCCCCCc1ccccc1CCCCCC(C)(C)C(=O)O.CC(C)(C)CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O.CC(C)(C)CCCCc1ccccc1CCCCC(C)(C)C(=O)O.CC(C)(C)CCCCc1ccccc1CCCCC1(C(=O)O)CC1.CC(C)(C)CCCCc1ccccc1CCCCCC(C)(C)C(=O)O
• InChI: InChI=1S/C26H44O2.C25H42O2.C23H38O2.C22H34O2.C22H36O2/c1-25(2,3)20-14-8-6-10-16-22-18-12-13-19-23(22)17-11-7-9-15-21-26(4,5)24(27)28;1-24(2,3)19-13-7-6-9-15-21-17-11-12-18-22(21)16-10-8-14-20-25(4,5)23(26)27;1-22(2,3)17-12-10-16-20-15-9-8-14-19(20)13-7-6-11-18-23(4,5)21(24)25;1-21(2,3)14-8-6-12-18-10-4-5-11-19(18)13-7-9-15-22(16-17-22)20(23)24;1-21(2,3)16-10-8-14-18-12-6-7-13-19(18)15-9-11-17-22(4,5)20(23)24/h12-13,18-19H,6-11,14-17,20-21H2,1-5H3,(H,27,28);11-12,17-18H,6-10,13-16,19-20H2,1-5H3,(H,26,27);8-9,14-15H,6-7,10-13,16-18H2,1-5H3,(H,24,25);4-5,10-11H,6-9,12-17H2,1-3H3,(H,23,24);6-7,12-13H,8-11,14-17H2,1-5H3,(H,23,24)
• InChIKey: BWFPXXUQPHOIGF-UHFFFAOYSA-N
• XLogP: 34.22
• TPSA: 186.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 58
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1772.84
LogP ≤ 5	34.22
H-Bond Donors ≤ 5	5
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 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid?

The IUPAC name of 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid (CID 157481665) is 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid.

What is the SMILES notation for 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid?

The canonical SMILES for 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid is CC(C)(C)CCCCCCc1ccccc1CCCCCC(C)(C)C(=O)O.CC(C)(C)CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O.CC(C)(C)CCCCc1ccccc1CCCCC(C)(C)C(=O)O.CC(C)(C)CCCCc1ccccc1CCCCC1(C(=O)O)CC1.CC(C)(C)CCCCc1ccccc1CCCCCC(C)(C)C(=O)O.

What is the InChIKey of 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid?

The InChIKey is BWFPXXUQPHOIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2.C25H42O2.C23H38O2.C22H34O2.C22H36O2/c1-25(2,3)20-14-8-6-10-16-22-18-12-13-19-23(22)17-11-7-9-15-21-26(4,5)24(27)28;1-24(2,3)19-13-7-6-9-15-21-17-11-12-18-22(21)16-10-8-14-20-25(4,5)23(26)27;1-22(2,3)17-12-10-16-20-15-9-8-14-19(20)13-7-6-11-18-23(4,5)21(24)25;1-21(2,3)14-8-6-12-18-10-4-5-11-19(18)13-7-9-15-22(16-17-22)20(23)24;1-21(2,3)16-10-8-14-18-12-6-7-13-19(18)15-9-11-17-22(4,5)20(23)24/h12-13,18-19H,6-11,14-17,20-21H2,1-5H3,(H,27,28);11-12,17-18H,6-10,13-16,19-20H2,1-5H3,(H,26,27);8-9,14-15H,6-7,10-13,16-18H2,1-5H3,(H,24,25);4-5,10-11H,6-9,12-17H2,1-3H3,(H,23,24);6-7,12-13H,8-11,14-17H2,1-5H3,(H,23,24).

What are the key properties of 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid?

1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid has a molecular weight of 1772.84 g/mol, XLogP of 34.22, 58 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid is sourced from PubChem (CID 157481665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).