[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate

C27H42O7 — CID 123254550

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C27H42O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h8-9,11-12,21,24-25H,4-7,10,13-20H2,1-3H3
InChIKeyMCIHZEIFZWEVCJ-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.36
Rot. Bonds16

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate (PubChem CID 123254550) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate
PubChem CID123254550
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C27H42O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h8-9,11-12,21,24-25H,4-7,10,13-20H2,1-3H3
InChIKeyMCIHZEIFZWEVCJ-UHFFFAOYSA-N
XLogP5.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate (CID 123254550) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O.
What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate?
The InChIKey is MCIHZEIFZWEVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h8-9,11-12,21,24-25H,4-7,10,13-20H2,1-3H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate has a molecular weight of 478.63 g/mol, XLogP of 5.36, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate is sourced from PubChem (CID 123254550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).