4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one

C34H54O6 — CID 157498404

IUPAC4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CC=CCCCCCCC=CCCCCCCC=CCCCCCCC=CCC2COC(=O)O2)O1
InChIInChI=1S/C34H54O6/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/h7-10,23-26,31-32H,1-6,11-22,27-30H2
InChIKeyBYCMUYWNTMJXHW-UHFFFAOYSA-N
MW558.80 g/mol
LogP10.08
Rot. Bonds25

About 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one

4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one (PubChem CID 157498404) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
PubChem CID157498404
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CC=CCCCCCCC=CCCCCCCC=CCCCCCCC=CCC2COC(=O)O2)O1
InChIInChI=1S/C34H54O6/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/h7-10,23-26,31-32H,1-6,11-22,27-30H2
InChIKeyBYCMUYWNTMJXHW-UHFFFAOYSA-N
XLogP10.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one (CID 157498404) is 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one is O=C1OCC(CC=CCCCCCCC=CCCCCCCC=CCCCCCCC=CCC2COC(=O)O2)O1.
What is the InChIKey of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The InChIKey is BYCMUYWNTMJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O6/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/h7-10,23-26,31-32H,1-6,11-22,27-30H2.
What are the key properties of 4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one has a molecular weight of 558.80 g/mol, XLogP of 10.08, 25 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-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 157498404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).