2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol

C27H43F5O3 — CID 151900182

About 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol

2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol (PubChem CID 151900182) has the molecular formula C27H43F5O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol.

Molecular Properties

• Compound Name: 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
• PubChem CID: 151900182
• Molecular Formula: C27H43F5O3
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.31
• IUPAC Name: 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
• SMILES: CCCCCCCCC(CCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C27H43F5O3/c1-6-7-8-9-10-12-15-20(27(33,34-18(2)3)35-19(4)5)16-13-11-14-17-21-22(28)24(30)26(32)25(31)23(21)29/h18-20,33H,6-17H2,1-5H3
• InChIKey: SSPKGQMGKXQLJA-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol?

The IUPAC name of 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol (CID 151900182) is 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol.

What is the SMILES notation for 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol?

The canonical SMILES for 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol is CCCCCCCCC(CCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OC(C)C)OC(C)C.

What is the InChIKey of 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol?

The InChIKey is SSPKGQMGKXQLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F5O3/c1-6-7-8-9-10-12-15-20(27(33,34-18(2)3)35-19(4)5)16-13-11-14-17-21-22(28)24(30)26(32)25(31)23(21)29/h18-20,33H,6-17H2,1-5H3.

What are the key properties of 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol?

2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol has a molecular weight of 510.63 g/mol, XLogP of 8.35, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol is sourced from PubChem (CID 151900182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).