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

C26H42O4 — CID 23624905

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/h8-9,11-12,14-15,17-18,24H,4-7,10,13,16,19-23H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
InChIKeyZWEJNTPCOYFONY-GKFVBPDJSA-N
MW418.62 g/mol
LogP6.83
Rot. Bonds16

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 23624905) 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 (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID23624905
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/h8-9,11-12,14-15,17-18,24H,4-7,10,13,16,19-23H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
InChIKeyZWEJNTPCOYFONY-GKFVBPDJSA-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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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 23624905) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is ZWEJNTPCOYFONY-GKFVBPDJSA-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/h8-9,11-12,14-15,17-18,24H,4-7,10,13,16,19-23H2,1-3H3/b9-8-,12-11-,15-14-,18-17-.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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 (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 23624905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).