4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

C28H46O4 — CID 67929553

About 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 67929553) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

• Compound Name: 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
• PubChem CID: 67929553
• Molecular Formula: C28H46O4
• Molecular Weight: 446.67 g/mol
• Exact Mass: 446.34
• IUPAC Name: 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
• SMILES: CCCCCCC1C(=CCCC(=O)O)[C@]2(C)CC[C@H](O)[C@@H](/C=C/C(O)C3CCCCC3)[C@H]12
• InChI: InChI=1S/C28H46O4/c1-3-4-5-9-13-21-23(14-10-15-26(31)32)28(2)19-18-25(30)22(27(21)28)16-17-24(29)20-11-7-6-8-12-20/h14,16-17,20-22,24-25,27,29-30H,3-13,15,18-19H2,1-2H3,(H,31,32)/b17-16+,23-14?/t21?,22-,24?,25+,27+,28+/m1/s1
• InChIKey: DCOMPFWEJAZMJP-IYTMNQJKSA-N
• XLogP: 6.27
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?

The IUPAC name of 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 67929553) is 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

What is the SMILES notation for 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?

The canonical SMILES for 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is CCCCCCC1C(=CCCC(=O)O)[C@]2(C)CC[C@H](O)[C@@H](/C=C/C(O)C3CCCCC3)[C@H]12.

What is the InChIKey of 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?

The InChIKey is DCOMPFWEJAZMJP-IYTMNQJKSA-N. The full InChI is InChI=1S/C28H46O4/c1-3-4-5-9-13-21-23(14-10-15-26(31)32)28(2)19-18-25(30)22(27(21)28)16-17-24(29)20-11-7-6-8-12-20/h14,16-17,20-22,24-25,27,29-30H,3-13,15,18-19H2,1-2H3,(H,31,32)/b17-16+,23-14?/t21?,22-,24?,25+,27+,28+/m1/s1.

What are the key properties of 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?

4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 446.67 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 67929553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).