(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate

C26H40O4 — CID 74386989

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C26H40O4/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/h5-6,8-9,11-12,14-15,17-18,24H,4,7,10,13,16,19-23H2,1-3H3
InChIKeyFFCZDVYDFIHRTN-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.60
Rot. Bonds15

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate (PubChem CID 74386989) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate
PubChem CID74386989
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C26H40O4/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/h5-6,8-9,11-12,14-15,17-18,24H,4,7,10,13,16,19-23H2,1-3H3
InChIKeyFFCZDVYDFIHRTN-UHFFFAOYSA-N
XLogP6.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate (CID 74386989) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate?
The InChIKey is FFCZDVYDFIHRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/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/h5-6,8-9,11-12,14-15,17-18,24H,4,7,10,13,16,19-23H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate has a molecular weight of 416.60 g/mol, XLogP of 6.60, 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 icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 74386989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).