(E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal

C27H29F15O3 — CID 11563817

About (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal

(E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal (PubChem CID 11563817) has the molecular formula C27H29F15O3 and a molecular weight of 686.50 g/mol. Its IUPAC name is (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal.

Molecular Properties

• Compound Name: (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal
• PubChem CID: 11563817
• Molecular Formula: C27H29F15O3
• Molecular Weight: 686.50 g/mol
• Exact Mass: 686.19
• IUPAC Name: (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal
• SMILES: C[C@H](/C=C/C[C@@H](C)C=O)[C@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C27H29F15O3/c1-16(14-43)6-4-7-17(2)18(3)45-15-19-8-10-20(11-9-19)44-13-5-12-21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h4,7-11,14,16-18H,5-6,12-13,15H2,1-3H3/b7-4+/t16-,17-,18+/m1/s1
• InChIKey: LPGYSUPTTZBARF-FNNKVKJLSA-N
• XLogP: 9.54
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.50
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal?

The IUPAC name of (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal (CID 11563817) is (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal.

What is the SMILES notation for (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal?

The canonical SMILES for (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal is C[C@H](/C=C/C[C@@H](C)C=O)[C@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal?

The InChIKey is LPGYSUPTTZBARF-FNNKVKJLSA-N. The full InChI is InChI=1S/C27H29F15O3/c1-16(14-43)6-4-7-17(2)18(3)45-15-19-8-10-20(11-9-19)44-13-5-12-21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h4,7-11,14,16-18H,5-6,12-13,15H2,1-3H3/b7-4+/t16-,17-,18+/m1/s1.

What are the key properties of (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal?

(E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal has a molecular weight of 686.50 g/mol, XLogP of 9.54, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal is sourced from PubChem (CID 11563817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).