18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid

C27H40O7 — CID 123965533

About 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid

18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid (PubChem CID 123965533) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid.

Molecular Properties

• Compound Name: 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid
• PubChem CID: 123965533
• Molecular Formula: C27H40O7
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.28
• IUPAC Name: 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid
• SMILES: CC1(C)OCC(C2OC(=O)C(CCCCCC=CCC=CCC=CCCCCC(=O)O)C2=O)O1
• InChI: InChI=1S/C27H40O7/c1-27(2)32-20-22(34-27)25-24(30)21(26(31)33-25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23(28)29/h3,5-6,8-9,11,21-22,25H,4,7,10,12-20H2,1-2H3,(H,28,29)
• InChIKey: GJICWRQAGSXGQE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid?

The IUPAC name of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid (CID 123965533) is 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid.

What is the SMILES notation for 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid?

The canonical SMILES for 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid is CC1(C)OCC(C2OC(=O)C(CCCCCC=CCC=CCC=CCCCCC(=O)O)C2=O)O1.

What is the InChIKey of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid?

The InChIKey is GJICWRQAGSXGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-27(2)32-20-22(34-27)25-24(30)21(26(31)33-25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23(28)29/h3,5-6,8-9,11,21-22,25H,4,7,10,12-20H2,1-2H3,(H,28,29).

What are the key properties of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid?

18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid has a molecular weight of 476.61 g/mol, XLogP of 5.29, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid is sourced from PubChem (CID 123965533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).