4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid

C76H125ClO2 — CID 173440538

About 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid

4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid (PubChem CID 173440538) has the molecular formula C76H125ClO2 and a molecular weight of 1106.29 g/mol. Its IUPAC name is 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid
• PubChem CID: 173440538
• Molecular Formula: C76H125ClO2
• Molecular Weight: 1106.29 g/mol
• Exact Mass: 1104.94
• IUPAC Name: 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C76H125ClO2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-42-64(2)43-34-44-65(3)45-35-46-66(4)47-36-48-67(5)49-37-50-68(6)51-38-52-69(7)53-39-54-70(8)55-40-56-71(9)57-41-58-72(10)59-60-73-63-74(77)61-62-75(73)76(78)79/h43,45,47,49,51,53,55,57,59,61-63H,11-42,44,46,48,50,52,54,56,58,60H2,1-10H3,(H,78,79)
• InChIKey: TVCREFCTRPVMGU-UHFFFAOYSA-N
• XLogP: 26.72
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 51
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.29
LogP ≤ 5	26.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid?

The IUPAC name of 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid (CID 173440538) is 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid.

What is the SMILES notation for 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid?

The canonical SMILES for 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(Cl)ccc1C(=O)O.

What is the InChIKey of 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid?

The InChIKey is TVCREFCTRPVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H125ClO2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-42-64(2)43-34-44-65(3)45-35-46-66(4)47-36-48-67(5)49-37-50-68(6)51-38-52-69(7)53-39-54-70(8)55-40-56-71(9)57-41-58-72(10)59-60-73-63-74(77)61-62-75(73)76(78)79/h43,45,47,49,51,53,55,57,59,61-63H,11-42,44,46,48,50,52,54,56,58,60H2,1-10H3,(H,78,79).

What are the key properties of 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid?

4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid has a molecular weight of 1106.29 g/mol, XLogP of 26.72, 51 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(3,7,11,15,19,23,27,31,35-nonamethylhexaconta-2,6,10,14,18,22,26,30,34-nonaenyl)benzoic acid is sourced from PubChem (CID 173440538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).