1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid

C23H40O5 — CID 90941493

About 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid

1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid (PubChem CID 90941493) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
• PubChem CID: 90941493
• Molecular Formula: C23H40O5
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.29
• IUPAC Name: 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCCC(O)CCCCC(C1(C(=O)O)CC1)C1(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C23H40O5/c1-5-6-7-10-17(24)11-8-9-12-18(22(13-14-22)19(25)26)23(15-16-23)20(27)28-21(2,3)4/h17-18,24H,5-16H2,1-4H3,(H,25,26)
• InChIKey: MCLGDTLCKQERLN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid (CID 90941493) is 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid is CCCCCC(O)CCCCC(C1(C(=O)O)CC1)C1(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?

The InChIKey is MCLGDTLCKQERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-6-7-10-17(24)11-8-9-12-18(22(13-14-22)19(25)26)23(15-16-23)20(27)28-21(2,3)4/h17-18,24H,5-16H2,1-4H3,(H,25,26).

What are the key properties of 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?

1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid has a molecular weight of 396.57 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90941493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).