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

C34H45F9O4 — CID 20632173

IUPAC[(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCC[C@H](C)OC(=O)C1CCc2cc(OC(=O)C3CCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)ccc2C1
InChIInChI=1S/C34H45F9O4/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/h17-18,21-24,27H,3-16,19-20H2,1-2H3/t22-,23?,24?,27?/m0/s1
InChIKeyPBQFUOFKGABYFX-DKIQPJTHSA-N
MW688.71 g/mol
LogP10.43
Rot. Bonds16

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

[(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 20632173) has the molecular formula C34H45F9O4 and a molecular weight of 688.71 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID20632173
Molecular FormulaC34H45F9O4
Molecular Weight688.71 g/mol
Exact Mass688.32
IUPAC Name[(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCC[C@H](C)OC(=O)C1CCc2cc(OC(=O)C3CCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)ccc2C1
InChIInChI=1S/C34H45F9O4/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/h17-18,21-24,27H,3-16,19-20H2,1-2H3/t22-,23?,24?,27?/m0/s1
InChIKeyPBQFUOFKGABYFX-DKIQPJTHSA-N
XLogP10.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 20632173) is [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCC[C@H](C)OC(=O)C1CCc2cc(OC(=O)C3CCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)ccc2C1.
What is the InChIKey of [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is PBQFUOFKGABYFX-DKIQPJTHSA-N. The full InChI is InChI=1S/C34H45F9O4/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/h17-18,21-24,27H,3-16,19-20H2,1-2H3/t22-,23?,24?,27?/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 688.71 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 20632173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).