6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid

C42H78O4 — CID 174259035

About 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid

6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid (PubChem CID 174259035) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid
• PubChem CID: 174259035
• Molecular Formula: C42H78O4
• Molecular Weight: 647.08 g/mol
• Exact Mass: 646.59
• IUPAC Name: 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCC(C)CCCCCCC)OC(=O)CCCCC(=O)O
• InChI: InChI=1S/C42H78O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-35-40(46-42(45)38-32-31-37-41(43)44)36-30-26-22-21-24-28-34-39(3)33-27-23-9-7-5-2/h11-12,14-15,39-40H,4-10,13,16-38H2,1-3H3,(H,43,44)/b12-11-,15-14-
• InChIKey: HQAPDPBMUBJYEV-HDXUUTQWSA-N
• XLogP: 13.86
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.08
LogP ≤ 5	13.86
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid?

The IUPAC name of 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid (CID 174259035) is 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid.

What is the SMILES notation for 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid?

The canonical SMILES for 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCC(C)CCCCCCC)OC(=O)CCCCC(=O)O.

What is the InChIKey of 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid?

The InChIKey is HQAPDPBMUBJYEV-HDXUUTQWSA-N. The full InChI is InChI=1S/C42H78O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-35-40(46-42(45)38-32-31-37-41(43)44)36-30-26-22-21-24-28-34-39(3)33-27-23-9-7-5-2/h11-12,14-15,39-40H,4-10,13,16-38H2,1-3H3,(H,43,44)/b12-11-,15-14-.

What are the key properties of 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid?

6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid has a molecular weight of 647.08 g/mol, XLogP of 13.86, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid is sourced from PubChem (CID 174259035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).