6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran

C30H34F6O2 — CID 118583518

About 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran

6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran (PubChem CID 118583518) has the molecular formula C30H34F6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran.

Molecular Properties

• Compound Name: 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran
• PubChem CID: 118583518
• Molecular Formula: C30H34F6O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.25
• IUPAC Name: 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran
• SMILES: CCCCCC1CC=C(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCCCC)c2F)OC1
• InChI: InChI=1S/C30H34F6O2/c1-3-5-7-8-19-9-12-21(38-18-19)13-10-20-11-14-22-23-15-16-24(37-17-6-4-2)28(32)26(23)30(35,36)29(33,34)25(22)27(20)31/h11-12,14-16,19H,3-10,13,17-18H2,1-2H3
• InChIKey: HAGTXWLVPSZWBK-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran?

The IUPAC name of 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran (CID 118583518) is 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran.

What is the SMILES notation for 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran?

The canonical SMILES for 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran is CCCCCC1CC=C(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCCCC)c2F)OC1.

What is the InChIKey of 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran?

The InChIKey is HAGTXWLVPSZWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6O2/c1-3-5-7-8-19-9-12-21(38-18-19)13-10-20-11-14-22-23-15-16-24(37-17-6-4-2)28(32)26(23)30(35,36)29(33,34)25(22)27(20)31/h11-12,14-16,19H,3-10,13,17-18H2,1-2H3.

What are the key properties of 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran?

6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran has a molecular weight of 540.59 g/mol, XLogP of 9.44, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).