1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C22H36O4 — CID 66739132

IUPAC1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC1COCO1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)25-19-21-18-24-20-26-21/h6-7,9-10,12-13,21H,2-5,8,11,14-20H2,1H3/b7-6-,10-9-,13-12-
InChIKeyABLWOXUCTZZECC-QNEBEIHSSA-N
MW364.53 g/mol
LogP5.49
Rot. Bonds15

About 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 66739132) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID66739132
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC1COCO1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)25-19-21-18-24-20-26-21/h6-7,9-10,12-13,21H,2-5,8,11,14-20H2,1H3/b7-6-,10-9-,13-12-
InChIKeyABLWOXUCTZZECC-QNEBEIHSSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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'}

Analyze 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate with MolForge

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Related Compounds

[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
CID 174667937
[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
CID 170846327
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
oxolan-3-ylmethyl (Z)-octadec-9-enoate
CID 21160037
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 66739132) is 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC1COCO1.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is ABLWOXUCTZZECC-QNEBEIHSSA-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)25-19-21-18-24-20-26-21/h6-7,9-10,12-13,21H,2-5,8,11,14-20H2,1H3/b7-6-,10-9-,13-12-.
What are the key properties of 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 364.53 g/mol, XLogP of 5.49, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 66739132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).