octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C34H43F9O4 — CID 20632171

About octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 20632171) has the molecular formula C34H43F9O4 and a molecular weight of 686.70 g/mol. Its IUPAC name is octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• PubChem CID: 20632171
• Molecular Formula: C34H43F9O4
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.30
• IUPAC Name: octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• SMILES: CCCCCCC(C)OC(=O)C1CCc2cc(OC(=O)[C@@H]3CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)ccc2C1
• InChI: InChI=1S/C34H43F9O4/c1-3-4-5-6-9-22(2)46-30(45)27-16-15-26-21-28(18-17-25(26)20-27)47-29(44)24-13-11-23(12-14-24)10-7-8-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h11,17-18,21-22,24,27H,3-10,12-16,19-20H2,1-2H3/t22?,24-,27?/m1/s1
• InChIKey: CWOKKTDZYVAJPG-AFCFIKFXSA-N
• XLogP: 10.35
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.70
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?

The IUPAC name of octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 20632171) is octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

What is the SMILES notation for octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?

The canonical SMILES for octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCCC(C)OC(=O)C1CCc2cc(OC(=O)[C@@H]3CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)ccc2C1.

What is the InChIKey of octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?

The InChIKey is CWOKKTDZYVAJPG-AFCFIKFXSA-N. The full InChI is InChI=1S/C34H43F9O4/c1-3-4-5-6-9-22(2)46-30(45)27-16-15-26-21-28(18-17-25(26)20-27)47-29(44)24-13-11-23(12-14-24)10-7-8-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h11,17-18,21-22,24,27H,3-10,12-16,19-20H2,1-2H3/t22?,24-,27?/m1/s1.

What are the key properties of octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?

octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 686.70 g/mol, XLogP of 10.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 20632171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).