7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C31H50O4 — CID 54279303

About 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54279303) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• PubChem CID: 54279303
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CC[C@H]1[C@@H](CCCCOCCCCC#CCCC2CCCCC2)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C31H50O4/c32-31(33)21-12-5-4-11-19-27-28(30-23-22-29(27)35-30)20-13-15-25-34-24-14-6-2-1-3-8-16-26-17-9-7-10-18-26/h4,11,26-30H,2,5-10,12-25H2,(H,32,33)/t27-,28+,29-,30+/m0/s1
• InChIKey: RPQYNBKJJCIEQO-RRGQHJHPSA-N
• XLogP: 7.70
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	7.70
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The IUPAC name of 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54279303) is 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The canonical SMILES for 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@@H](CCCCOCCCCC#CCCC2CCCCC2)[C@H]2CC[C@@H]1O2.

What is the InChIKey of 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The InChIKey is RPQYNBKJJCIEQO-RRGQHJHPSA-N. The full InChI is InChI=1S/C31H50O4/c32-31(33)21-12-5-4-11-19-27-28(30-23-22-29(27)35-30)20-13-15-25-34-24-14-6-2-1-3-8-16-26-17-9-7-10-18-26/h4,11,26-30H,2,5-10,12-25H2,(H,32,33)/t27-,28+,29-,30+/m0/s1.

What are the key properties of 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 486.74 g/mol, XLogP of 7.70, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54279303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).