4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one

C34H36O6 — CID 162269561

IUPAC4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC2COC(=O)O2)O1
InChIInChI=1S/C34H36O6/c35-33-37-29-31(39-33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-32-30-38-34(36)40-32/h1-26,31-32H,27-30H2
InChIKeyWTDGIYHFIKITKK-UHFFFAOYSA-N
MW540.66 g/mol
LogP8.07
Rot. Bonds16

About 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one

4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one (PubChem CID 162269561) has the molecular formula C34H36O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one
PubChem CID162269561
Molecular FormulaC34H36O6
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC2COC(=O)O2)O1
InChIInChI=1S/C34H36O6/c35-33-37-29-31(39-33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-32-30-38-34(36)40-32/h1-26,31-32H,27-30H2
InChIKeyWTDGIYHFIKITKK-UHFFFAOYSA-N
XLogP8.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one (CID 162269561) is 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one is O=C1OCC(CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC2COC(=O)O2)O1.
What is the InChIKey of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one?
The InChIKey is WTDGIYHFIKITKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O6/c35-33-37-29-31(39-33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-32-30-38-34(36)40-32/h1-26,31-32H,27-30H2.
What are the key properties of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one?
4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one has a molecular weight of 540.66 g/mol, XLogP of 8.07, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 162269561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).