1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one

C31H50O2 — CID 91330167

IUPAC1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one
SMILESCCCCCCC1CC2C(CCCCCC)CC1OC2C(=O)CC(CCC)c1ccccc1
InChIInChI=1S/C31H50O2/c1-4-7-9-12-19-26-23-30-27(20-13-10-8-5-2)21-28(26)31(33-30)29(32)22-25(16-6-3)24-17-14-11-15-18-24/h11,14-15,17-18,25-28,30-31H,4-10,12-13,16,19-23H2,1-3H3
InChIKeyGFJOXHJDOQMCIC-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.88
Rot. Bonds16

About 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one

1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one (PubChem CID 91330167) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one
PubChem CID91330167
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one
SMILESCCCCCCC1CC2C(CCCCCC)CC1OC2C(=O)CC(CCC)c1ccccc1
InChIInChI=1S/C31H50O2/c1-4-7-9-12-19-26-23-30-27(20-13-10-8-5-2)21-28(26)31(33-30)29(32)22-25(16-6-3)24-17-14-11-15-18-24/h11,14-15,17-18,25-28,30-31H,4-10,12-13,16,19-23H2,1-3H3
InChIKeyGFJOXHJDOQMCIC-UHFFFAOYSA-N
XLogP8.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one?
The IUPAC name of 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one (CID 91330167) is 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one.
What is the SMILES notation for 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one?
The canonical SMILES for 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one is CCCCCCC1CC2C(CCCCCC)CC1OC2C(=O)CC(CCC)c1ccccc1.
What is the InChIKey of 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one?
The InChIKey is GFJOXHJDOQMCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2/c1-4-7-9-12-19-26-23-30-27(20-13-10-8-5-2)21-28(26)31(33-30)29(32)22-25(16-6-3)24-17-14-11-15-18-24/h11,14-15,17-18,25-28,30-31H,4-10,12-13,16,19-23H2,1-3H3.
What are the key properties of 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one?
1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one has a molecular weight of 454.74 g/mol, XLogP of 8.88, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one is sourced from PubChem (CID 91330167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).