4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one

C40H70O6 — CID 11802338

About 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one

4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one (PubChem CID 11802338) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one
• PubChem CID: 11802338
• Molecular Formula: C40H70O6
• Molecular Weight: 646.99 g/mol
• Exact Mass: 646.52
• IUPAC Name: 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCCC1OC(C)(C)OC1CC/C=C\CC/C=C\CCC(O)CCCCCC(O)CC1=CC(C)OC1=O
• InChI: InChI=1S/C40H70O6/c1-5-6-7-8-9-10-11-15-18-24-29-37-38(46-40(3,4)45-37)30-25-19-16-13-12-14-17-21-26-35(41)27-22-20-23-28-36(42)32-34-31-33(2)44-39(34)43/h14,16-17,19,31,33,35-38,41-42H,5-13,15,18,20-30,32H2,1-4H3/b17-14-,19-16-
• InChIKey: KJJRUZJBDKMHOI-SPNKYUGCSA-N
• XLogP: 10.20
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.99
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one?

The IUPAC name of 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one (CID 11802338) is 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC1OC(C)(C)OC1CC/C=C\CC/C=C\CCC(O)CCCCCC(O)CC1=CC(C)OC1=O.

What is the InChIKey of 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one?

The InChIKey is KJJRUZJBDKMHOI-SPNKYUGCSA-N. The full InChI is InChI=1S/C40H70O6/c1-5-6-7-8-9-10-11-15-18-24-29-37-38(46-40(3,4)45-37)30-25-19-16-13-12-14-17-21-26-35(41)27-22-20-23-28-36(42)32-34-31-33(2)44-39(34)43/h14,16-17,19,31,33,35-38,41-42H,5-13,15,18,20-30,32H2,1-4H3/b17-14-,19-16-.

What are the key properties of 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one?

4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one has a molecular weight of 646.99 g/mol, XLogP of 10.20, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11802338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).