5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid

C40H78O6 — CID 18633107

About 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid

5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid (PubChem CID 18633107) has the molecular formula C40H78O6 and a molecular weight of 655.06 g/mol. Its IUPAC name is 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
• PubChem CID: 18633107
• Molecular Formula: C40H78O6
• Molecular Weight: 655.06 g/mol
• Exact Mass: 654.58
• IUPAC Name: 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC(=O)O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-44-36-38(37-46-40(43)33-31-32-39(41)42)45-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,42)/t38-/m1/s1
• InChIKey: JYIXUNBESSZYQE-KXQOOQHDSA-N
• XLogP: 12.15
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.06
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid (CID 18633107) is 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC(=O)O)OCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid?

The InChIKey is JYIXUNBESSZYQE-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-44-36-38(37-46-40(43)33-31-32-39(41)42)45-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,42)/t38-/m1/s1.

What are the key properties of 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid?

5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid has a molecular weight of 655.06 g/mol, XLogP of 12.15, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid is sourced from PubChem (CID 18633107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).