1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid

C119H178O16 — CID 160909227

About 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 160909227) has the molecular formula C119H178O16 and a molecular weight of 1864.72 g/mol. Its IUPAC name is 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
• PubChem CID: 160909227
• Molecular Formula: C119H178O16
• Molecular Weight: 1864.72 g/mol
• Exact Mass: 1863.31
• IUPAC Name: 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
• SMILES: CC1(CCCCc2c(CCCCCC3(C(=O)O)CC3)ccc(O)c2O)CC1.CC1(CCCCc2cc(O)c(O)cc2CCCCCC2(C(=O)O)CC2)CC1.CC1(CCCCc2ccc(O)c(O)c2CCCCCC2(C(=O)O)CC2)CC1.Cc1cc(CCCCCC2(C(=O)O)CC2)c(CCCCC2(C)CC2)cc1C.Cc1ccc(CCCCC2(C)CC2)c(CCCCCC2(C(=O)O)CC2)c1C
• InChI: InChI=1S/2C25H38O2.3C23H34O4/c1-19-11-12-21(9-6-8-13-24(3)15-16-24)22(20(19)2)10-5-4-7-14-25(17-18-25)23(26)27;1-19-17-21(9-5-4-7-12-25(15-16-25)23(26)27)22(18-20(19)2)10-6-8-11-24(3)13-14-24;1-22(13-14-22)11-6-4-7-17-9-10-19(24)20(25)18(17)8-3-2-5-12-23(15-16-23)21(26)27;1-22(13-14-22)11-6-4-8-18-17(9-10-19(24)20(18)25)7-3-2-5-12-23(15-16-23)21(26)27;1-22(11-12-22)9-6-4-8-18-16-20(25)19(24)15-17(18)7-3-2-5-10-23(13-14-23)21(26)27/h11-12H,4-10,13-18H2,1-3H3,(H,26,27);17-18H,4-16H2,1-3H3,(H,26,27);2*9-10,24-25H,2-8,11-16H2,1H3,(H,26,27);15-16,24-25H,2-14H2,1H3,(H,26,27)
• InChIKey: SQNZNOIXHLOKKN-UHFFFAOYSA-N
• XLogP: 30.30
• TPSA: 307.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 60
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1864.72
LogP ≤ 5	30.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid (CID 160909227) is 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid is CC1(CCCCc2c(CCCCCC3(C(=O)O)CC3)ccc(O)c2O)CC1.CC1(CCCCc2cc(O)c(O)cc2CCCCCC2(C(=O)O)CC2)CC1.CC1(CCCCc2ccc(O)c(O)c2CCCCCC2(C(=O)O)CC2)CC1.Cc1cc(CCCCCC2(C(=O)O)CC2)c(CCCCC2(C)CC2)cc1C.Cc1ccc(CCCCC2(C)CC2)c(CCCCCC2(C(=O)O)CC2)c1C.

What is the InChIKey of 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?

The InChIKey is SQNZNOIXHLOKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H38O2.3C23H34O4/c1-19-11-12-21(9-6-8-13-24(3)15-16-24)22(20(19)2)10-5-4-7-14-25(17-18-25)23(26)27;1-19-17-21(9-5-4-7-12-25(15-16-25)23(26)27)22(18-20(19)2)10-6-8-11-24(3)13-14-24;1-22(13-14-22)11-6-4-7-17-9-10-19(24)20(25)18(17)8-3-2-5-12-23(15-16-23)21(26)27;1-22(13-14-22)11-6-4-8-18-17(9-10-19(24)20(18)25)7-3-2-5-12-23(15-16-23)21(26)27;1-22(11-12-22)9-6-4-8-18-16-20(25)19(24)15-17(18)7-3-2-5-10-23(13-14-23)21(26)27/h11-12H,4-10,13-18H2,1-3H3,(H,26,27);17-18H,4-16H2,1-3H3,(H,26,27);2*9-10,24-25H,2-8,11-16H2,1H3,(H,26,27);15-16,24-25H,2-14H2,1H3,(H,26,27).

What are the key properties of 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?

1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 1864.72 g/mol, XLogP of 30.30, 60 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160909227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).