1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

C124H198O17 — CID 160920465

About 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 160920465) has the molecular formula C124H198O17 and a molecular weight of 1960.93 g/mol. Its IUPAC name is 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
• PubChem CID: 160920465
• Molecular Formula: C124H198O17
• Molecular Weight: 1960.93 g/mol
• Exact Mass: 1959.46
• IUPAC Name: 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)CCCCCCc1cccc(O)c1CCCCCCC1(C(=O)O)CC1.CC(C)(C)CCCCc1c(O)c(O)cc(O)c1CCCCCC1(C(=O)O)CC1.CC(C)(C)CCCCc1c(O)cc(O)c(O)c1CCCCCC1(C(=O)O)CC1.Cc1cc(C)c(CCCCC(C)(C)C)c(CCCCCC2(C(=O)O)CC2)c1C.Cc1cc(C)c(CCCCCC2(C(=O)O)CC2)c(CCCCC(C)(C)C)c1C
• InChI: InChI=1S/C26H42O3.2C26H42O2.2C23H36O5/c1-25(2,3)17-10-6-4-8-13-21-14-12-16-23(27)22(21)15-9-5-7-11-18-26(19-20-26)24(28)29;1-19-18-20(2)22(12-9-11-14-25(4,5)6)23(21(19)3)13-8-7-10-15-26(16-17-26)24(27)28;1-19-18-20(2)22(12-8-7-10-15-26(16-17-26)24(27)28)23(21(19)3)13-9-11-14-25(4,5)6;1-22(2,3)11-8-6-9-16-17(20(26)19(25)15-18(16)24)10-5-4-7-12-23(13-14-23)21(27)28;1-22(2,3)11-8-6-10-17-16(18(24)15-19(25)20(17)26)9-5-4-7-12-23(13-14-23)21(27)28/h12,14,16,27H,4-11,13,15,17-20H2,1-3H3,(H,28,29);2*18H,7-17H2,1-6H3,(H,27,28);2*15,24-26H,4-14H2,1-3H3,(H,27,28)
• InChIKey: SRYPWKSOLFYXPL-UHFFFAOYSA-N
• XLogP: 33.03
• TPSA: 328.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 58
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.93
LogP ≤ 5	33.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 160920465) is 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is CC(C)(C)CCCCCCc1cccc(O)c1CCCCCCC1(C(=O)O)CC1.CC(C)(C)CCCCc1c(O)c(O)cc(O)c1CCCCCC1(C(=O)O)CC1.CC(C)(C)CCCCc1c(O)cc(O)c(O)c1CCCCCC1(C(=O)O)CC1.Cc1cc(C)c(CCCCC(C)(C)C)c(CCCCCC2(C(=O)O)CC2)c1C.Cc1cc(C)c(CCCCCC2(C(=O)O)CC2)c(CCCCC(C)(C)C)c1C.

What is the InChIKey of 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?

The InChIKey is SRYPWKSOLFYXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3.2C26H42O2.2C23H36O5/c1-25(2,3)17-10-6-4-8-13-21-14-12-16-23(27)22(21)15-9-5-7-11-18-26(19-20-26)24(28)29;1-19-18-20(2)22(12-9-11-14-25(4,5)6)23(21(19)3)13-8-7-10-15-26(16-17-26)24(27)28;1-19-18-20(2)22(12-8-7-10-15-26(16-17-26)24(27)28)23(21(19)3)13-9-11-14-25(4,5)6;1-22(2,3)11-8-6-9-16-17(20(26)19(25)15-18(16)24)10-5-4-7-12-23(13-14-23)21(27)28;1-22(2,3)11-8-6-10-17-16(18(24)15-19(25)20(17)26)9-5-4-7-12-23(13-14-23)21(27)28/h12,14,16,27H,4-11,13,15,17-20H2,1-3H3,(H,28,29);2*18H,7-17H2,1-6H3,(H,27,28);2*15,24-26H,4-14H2,1-3H3,(H,27,28).

What are the key properties of 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?

1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 1960.93 g/mol, XLogP of 33.03, 58 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160920465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).