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

C34H54O6 — CID 121380586

IUPAC4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(C/C=C/CCCCCC/C=C/CCCCCC/C=C/CCCCCC/C=C/CC2COC(=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/b9-7+,10-8+,25-23+,26-24+
InChIKeyBYCMUYWNTMJXHW-OCUQFVIXSA-N
MW558.80 g/mol
LogP10.08
Rot. Bonds25

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

4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one (PubChem CID 121380586) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is 4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
PubChem CID121380586
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(C/C=C/CCCCCC/C=C/CCCCCC/C=C/CCCCCC/C=C/CC2COC(=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/b9-7+,10-8+,25-23+,26-24+
InChIKeyBYCMUYWNTMJXHW-OCUQFVIXSA-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-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one (CID 121380586) is 4-[(2E,10E,18E,26E)-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-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one is O=C1OCC(C/C=C/CCCCCC/C=C/CCCCCC/C=C/CCCCCC/C=C/CC2COC(=O)O2)O1.
What is the InChIKey of 4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
The InChIKey is BYCMUYWNTMJXHW-OCUQFVIXSA-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/b9-7+,10-8+,25-23+,26-24+.
What are the key properties of 4-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one?
4-[(2E,10E,18E,26E)-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-[(2E,10E,18E,26E)-28-(2-oxo-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 121380586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).