(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate

C24H40O4 — CID 5364049

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5+,9-8+,12-11+
InChIKeyROCIAKVHQOBBEG-XSHSMGBESA-N
MW392.58 g/mol
LogP6.27
Rot. Bonds15

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 5364049) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate
PubChem CID5364049
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5+,9-8+,12-11+
InChIKeyROCIAKVHQOBBEG-XSHSMGBESA-N
XLogP6.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triolein
CID 5497163
Glyceryl Monooleate
CID 5283468
Monolinolein
CID 6436630
Trilinolein
CID 5322095
2-Oleoylglycerol
CID 5319879
Polyoxyethylene dioleate
CID 5378708
Glyceryl Trierucate
CID 5463075
Methyl acetyl ricinoleate
CID 5354176
1-Linolenoylglycerol
CID 5367328
2-Linoleoylglycerol
CID 5365676
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 5364049) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
The InChIKey is ROCIAKVHQOBBEG-XSHSMGBESA-N. The full InChI is InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5+,9-8+,12-11+.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 392.58 g/mol, XLogP of 6.27, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 5364049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).