5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid

C28H44O6 — CID 14851395

About 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid

5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid (PubChem CID 14851395) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid
• PubChem CID: 14851395
• Molecular Formula: C28H44O6
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.31
• IUPAC Name: 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid
• SMILES: CCCCCCCCC(/C=C/C=C/C1CC=CCC1C(CCCC(=O)O)OC(C)=O)OC(C)=O
• InChI: InChI=1S/C28H44O6/c1-4-5-6-7-8-9-17-25(33-22(2)29)18-12-10-15-24-16-11-13-19-26(24)27(34-23(3)30)20-14-21-28(31)32/h10-13,15,18,24-27H,4-9,14,16-17,19-21H2,1-3H3,(H,31,32)/b15-10+,18-12+
• InChIKey: BSZWVOOLMZZNKW-XSDUGUOQSA-N
• XLogP: 6.55
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid?

The IUPAC name of 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid (CID 14851395) is 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid.

What is the SMILES notation for 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid?

The canonical SMILES for 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid is CCCCCCCCC(/C=C/C=C/C1CC=CCC1C(CCCC(=O)O)OC(C)=O)OC(C)=O.

What is the InChIKey of 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid?

The InChIKey is BSZWVOOLMZZNKW-XSDUGUOQSA-N. The full InChI is InChI=1S/C28H44O6/c1-4-5-6-7-8-9-17-25(33-22(2)29)18-12-10-15-24-16-11-13-19-26(24)27(34-23(3)30)20-14-21-28(31)32/h10-13,15,18,24-27H,4-9,14,16-17,19-21H2,1-3H3,(H,31,32)/b15-10+,18-12+.

What are the key properties of 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid?

5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid has a molecular weight of 476.65 g/mol, XLogP of 6.55, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid is sourced from PubChem (CID 14851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).