(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate

C26H42O4 — CID 123530891

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
SMILESCCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-22-24-23-29-26(2,3)30-24/h5-6,8-9,11-12,14-15,24H,4,7,10,13,16-23H2,1-3H3
InChIKeyAFEDQRHZGFPDIP-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.83
Rot. Bonds16

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate (PubChem CID 123530891) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
PubChem CID123530891
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
SMILESCCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-22-24-23-29-26(2,3)30-24/h5-6,8-9,11-12,14-15,24H,4,7,10,13,16-23H2,1-3H3
InChIKeyAFEDQRHZGFPDIP-UHFFFAOYSA-N
XLogP6.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.83
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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate
CID 162890606
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate (CID 123530891) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate is CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate?
The InChIKey is AFEDQRHZGFPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-22-24-23-29-26(2,3)30-24/h5-6,8-9,11-12,14-15,24H,4,7,10,13,16-23H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate has a molecular weight of 418.62 g/mol, XLogP of 6.83, 16 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 icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 123530891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).