6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid

C72H116O13 — CID 144537423

About 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid

6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 144537423) has the molecular formula C72H116O13 and a molecular weight of 1189.71 g/mol. Its IUPAC name is 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 144537423
• Molecular Formula: C72H116O13
• Molecular Weight: 1189.71 g/mol
• Exact Mass: 1188.84
• IUPAC Name: 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C/C(=C\CCC(C)(C)C1=CCC(C(=O)C(C)(C)OCCOC(=O)C2CC(C(C)(C)CC/C=C(\C)C(C)(C)C)=CCC2C(=O)C(C)(C)OCCOC(=O)C2CC(C(C)(C)C/C=C(\C)C(C)(C)C)=CCC2(C)C(=O)O)C(C(=O)OCCO)C1)C(C)(C)C
• InChI: InChI=1S/C72H116O13/c1-47(64(4,5)6)26-24-34-67(13,14)50-28-30-53(55(44-50)60(76)81-39-38-73)58(74)70(19,20)84-42-40-82-61(77)56-45-51(68(15,16)35-25-27-48(2)65(7,8)9)29-31-54(56)59(75)71(21,22)85-43-41-83-62(78)57-46-52(33-37-72(57,23)63(79)80)69(17,18)36-32-49(3)66(10,11)12/h26-29,32-33,53-57,73H,24-25,30-31,34-46H2,1-23H3,(H,79,80)/b47-26+,48-27+,49-32+
• InChIKey: YZIKJULRUSMJDM-YQSNGQEKSA-N
• XLogP: 15.68
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.71
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid (CID 144537423) is 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid is C/C(=C\CCC(C)(C)C1=CCC(C(=O)C(C)(C)OCCOC(=O)C2CC(C(C)(C)CC/C=C(\C)C(C)(C)C)=CCC2C(=O)C(C)(C)OCCOC(=O)C2CC(C(C)(C)C/C=C(\C)C(C)(C)C)=CCC2(C)C(=O)O)C(C(=O)OCCO)C1)C(C)(C)C.

What is the InChIKey of 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is YZIKJULRUSMJDM-YQSNGQEKSA-N. The full InChI is InChI=1S/C72H116O13/c1-47(64(4,5)6)26-24-34-67(13,14)50-28-30-53(55(44-50)60(76)81-39-38-73)58(74)70(19,20)84-42-40-82-61(77)56-45-51(68(15,16)35-25-27-48(2)65(7,8)9)29-31-54(56)59(75)71(21,22)85-43-41-83-62(78)57-46-52(33-37-72(57,23)63(79)80)69(17,18)36-32-49(3)66(10,11)12/h26-29,32-33,53-57,73H,24-25,30-31,34-46H2,1-23H3,(H,79,80)/b47-26+,48-27+,49-32+.

What are the key properties of 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid?

6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 1189.71 g/mol, XLogP of 15.68, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 144537423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).