(2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate

C25H42O5 — CID 91499075

IUPAC(2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1COC(C)(C(C)=O)OC1
InChIInChI=1S/C25H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)30-23-20-28-25(3,22(2)26)29-21-23/h8-9,11-12,23H,4-7,10,13-21H2,1-3H3
InChIKeyJXENHIVIBLGPFV-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.06
Rot. Bonds16

About (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate

(2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate (PubChem CID 91499075) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate.

Molecular Properties

Compound Name(2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate
PubChem CID91499075
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1COC(C)(C(C)=O)OC1
InChIInChI=1S/C25H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)30-23-20-28-25(3,22(2)26)29-21-23/h8-9,11-12,23H,4-7,10,13-21H2,1-3H3
InChIKeyJXENHIVIBLGPFV-UHFFFAOYSA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Triolein
CID 5497163
Trilinolein
CID 5322095
Glyceryl Trierucate
CID 5463075
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890
1,2-Dioleoyl-3-palmitoylglycerol
CID 25240174
Triglyceride OLO,sn
CID 10854964
1,3-Distearoyl-2-oleoylglycerol
CID 13183956
1,3-Linolein-2-olein
CID 11007443
Tri-10(Z)-Nonadecenoin
CID 14029830
1,2-dihexadecanoyl-3-(9Z-octadecenoyl)-sn-glycerol
CID 25240460

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate?
The IUPAC name of (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate (CID 91499075) is (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate.
What is the SMILES notation for (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate?
The canonical SMILES for (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC1COC(C)(C(C)=O)OC1.
What is the InChIKey of (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate?
The InChIKey is JXENHIVIBLGPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)30-23-20-28-25(3,22(2)26)29-21-23/h8-9,11-12,23H,4-7,10,13-21H2,1-3H3.
What are the key properties of (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate?
(2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate has a molecular weight of 422.61 g/mol, XLogP of 6.06, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate is sourced from PubChem (CID 91499075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).