3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid

C28H50O9 — CID 163115320

About 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid

3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid (PubChem CID 163115320) has the molecular formula C28H50O9 and a molecular weight of 530.70 g/mol. Its IUPAC name is 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
• PubChem CID: 163115320
• Molecular Formula: C28H50O9
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.35
• IUPAC Name: 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
• SMILES: CCCCC=CCCCC(CC(=O)OC(CCCCCCC)CC(=O)O)OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C28H50O9/c1-4-6-8-10-11-13-15-17-22(37-28-27(34)26(33)25(32)20(3)35-28)19-24(31)36-21(18-23(29)30)16-14-12-9-7-5-2/h10-11,20-22,25-28,32-34H,4-9,12-19H2,1-3H3,(H,29,30)
• InChIKey: XJGPJMVYQFDHEG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid?

The IUPAC name of 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid (CID 163115320) is 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid.

What is the SMILES notation for 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid?

The canonical SMILES for 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid is CCCCC=CCCCC(CC(=O)OC(CCCCCCC)CC(=O)O)OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid?

The InChIKey is XJGPJMVYQFDHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O9/c1-4-6-8-10-11-13-15-17-22(37-28-27(34)26(33)25(32)20(3)35-28)19-24(31)36-21(18-23(29)30)16-14-12-9-7-5-2/h10-11,20-22,25-28,32-34H,4-9,12-19H2,1-3H3,(H,29,30).

What are the key properties of 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid?

3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid has a molecular weight of 530.70 g/mol, XLogP of 4.25, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid is sourced from PubChem (CID 163115320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).