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

C73H118O13 — CID 123831661

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

6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 123831661) has the molecular formula C73H118O13 and a molecular weight of 1203.73 g/mol. Its IUPAC name is 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 123831661
• Molecular Formula: C73H118O13
• Molecular Weight: 1203.73 g/mol
• Exact Mass: 1202.86
• IUPAC Name: 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid
• SMILES: CCC(C)(C)C(C)=CCCC(C)(C)C1=CCC(C(=O)O)C(C(=O)OCCOC(C)(C)C(=O)C2CC=C(C(C)(C)CCC=C(C)C(C)(C)C)CC2C(=O)OCCOC(C)(C)C(=O)C2CC=C(C(C)(C)CCC=C(C)C(C)(C)C)CC2C(=O)OCCO)C1
• InChI: InChI=1S/C73H118O13/c1-23-68(11,12)50(4)29-26-38-71(17,18)53-32-35-56(62(77)78)59(47-53)65(81)84-42-44-86-73(21,22)61(76)55-34-31-52(70(15,16)37-25-28-49(3)67(8,9)10)46-58(55)64(80)83-41-43-85-72(19,20)60(75)54-33-30-51(45-57(54)63(79)82-40-39-74)69(13,14)36-24-27-48(2)66(5,6)7/h27-32,54-59,74H,23-26,33-47H2,1-22H3,(H,77,78)
• InChIKey: KZICAQYPQVPXLU-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.73
LogP ≤ 5	16.07
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-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid (CID 123831661) is 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-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-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid is CCC(C)(C)C(C)=CCCC(C)(C)C1=CCC(C(=O)O)C(C(=O)OCCOC(C)(C)C(=O)C2CC=C(C(C)(C)CCC=C(C)C(C)(C)C)CC2C(=O)OCCOC(C)(C)C(=O)C2CC=C(C(C)(C)CCC=C(C)C(C)(C)C)CC2C(=O)OCCO)C1.

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

The InChIKey is KZICAQYPQVPXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H118O13/c1-23-68(11,12)50(4)29-26-38-71(17,18)53-32-35-56(62(77)78)59(47-53)65(81)84-42-44-86-73(21,22)61(76)55-34-31-52(70(15,16)37-25-28-49(3)67(8,9)10)46-58(55)64(80)83-41-43-85-72(19,20)60(75)54-33-30-51(45-57(54)63(79)82-40-39-74)69(13,14)36-24-27-48(2)66(5,6)7/h27-32,54-59,74H,23-26,33-47H2,1-22H3,(H,77,78).

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

6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 1203.73 g/mol, XLogP of 16.07, 32 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-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 123831661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).