1,3-dioxan-5-yl octadeca-6,9,12-trienoate

C22H36O4 — CID 73071973

IUPAC1,3-dioxan-5-yl octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OC1COCOC1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-21-18-24-20-25-19-21/h6-7,9-10,12-13,21H,2-5,8,11,14-20H2,1H3
InChIKeyCDMIHGQHXYTDIH-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.49
Rot. Bonds14

About 1,3-dioxan-5-yl octadeca-6,9,12-trienoate

1,3-dioxan-5-yl octadeca-6,9,12-trienoate (PubChem CID 73071973) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1,3-dioxan-5-yl octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name1,3-dioxan-5-yl octadeca-6,9,12-trienoate
PubChem CID73071973
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1,3-dioxan-5-yl octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OC1COCOC1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-21-18-24-20-25-19-21/h6-7,9-10,12-13,21H,2-5,8,11,14-20H2,1H3
InChIKeyCDMIHGQHXYTDIH-UHFFFAOYSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.49
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'}

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Related Compounds

6,9,12-Octadecatrienoic acid, 1,2,3-propanetriyl ester, (all-Z)-
CID 9940925
Triarachidonin
CID 9545801
TG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))
CID 56936429
1-Stearidonoyl-2-stearidonoyl-3-eicosapentaenoyl-glycerol
CID 131766023
1-Eicosapentaenoyl-2-g-linolenoyl-3-eicosapentaenoyl-glycerol
CID 9832822
1-Stearidonoyl-2-g-linolenoyl-3-eicosapentaenoyl-glycerol
CID 131765976
1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
CID 9546333
1,2-di-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
CID 56936883
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2,3-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
CID 56936899
1-Meadoyl-2-meadoyl-3-g-linolenoyl-glycerol
CID 131761820
1-Meadoyl-2-meadoyl-3-stearidonoyl-glycerol
CID 131761828
1-Meadoyl-2-g-linolenoyl-3-meadoyl-glycerol
CID 131761888

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl octadeca-6,9,12-trienoate?
The IUPAC name of 1,3-dioxan-5-yl octadeca-6,9,12-trienoate (CID 73071973) is 1,3-dioxan-5-yl octadeca-6,9,12-trienoate.
What is the SMILES notation for 1,3-dioxan-5-yl octadeca-6,9,12-trienoate?
The canonical SMILES for 1,3-dioxan-5-yl octadeca-6,9,12-trienoate is CCCCCC=CCC=CCC=CCCCCC(=O)OC1COCOC1.
What is the InChIKey of 1,3-dioxan-5-yl octadeca-6,9,12-trienoate?
The InChIKey is CDMIHGQHXYTDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-21-18-24-20-25-19-21/h6-7,9-10,12-13,21H,2-5,8,11,14-20H2,1H3.
What are the key properties of 1,3-dioxan-5-yl octadeca-6,9,12-trienoate?
1,3-dioxan-5-yl octadeca-6,9,12-trienoate has a molecular weight of 364.53 g/mol, XLogP of 5.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl octadeca-6,9,12-trienoate is sourced from PubChem (CID 73071973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).