2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane

C41H74O2 — CID 134393906

About 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane

2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane (PubChem CID 134393906) has the molecular formula C41H74O2 and a molecular weight of 599.04 g/mol. Its IUPAC name is 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane.

Molecular Properties

• Compound Name: 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
• PubChem CID: 134393906
• Molecular Formula: C41H74O2
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.57
• IUPAC Name: 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
• SMILES: CCCCCC/C=C\C/C=C\CCCCC1(CCCCCCCC/C=C\C/C=C\CCCCCCC)OCC(CCC)O1
• InChI: InChI=1S/C41H74O2/c1-4-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-38-41(42-39-40(43-41)36-6-3)37-34-32-30-28-26-24-18-16-14-12-10-8-5-2/h16-19,21-22,26,28,40H,4-15,20,23-25,27,29-39H2,1-3H3/b18-16-,19-17-,22-21-,28-26-
• InChIKey: UQEAKUXJPHOSLK-MFLRZQOSSA-N
• XLogP: 13.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane?

The IUPAC name of 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane (CID 134393906) is 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane.

What is the SMILES notation for 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane?

The canonical SMILES for 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane is CCCCCC/C=C\C/C=C\CCCCC1(CCCCCCCC/C=C\C/C=C\CCCCCCC)OCC(CCC)O1.

What is the InChIKey of 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane?

The InChIKey is UQEAKUXJPHOSLK-MFLRZQOSSA-N. The full InChI is InChI=1S/C41H74O2/c1-4-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-38-41(42-39-40(43-41)36-6-3)37-34-32-30-28-26-24-18-16-14-12-10-8-5-2/h16-19,21-22,26,28,40H,4-15,20,23-25,27,29-39H2,1-3H3/b18-16-,19-17-,22-21-,28-26-.

What are the key properties of 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane?

2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane has a molecular weight of 599.04 g/mol, XLogP of 13.92, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane is sourced from PubChem (CID 134393906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).