(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C28H44O4 — CID 25006983

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)30-24-26-25-31-28(2,3)32-26/h5-6,8-9,11-12,14-15,17-18,26H,4,7,10,13,16,19-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyJSMZJOWHRQOQEP-AAQCHOMXSA-N
MW444.66 g/mol
LogP7.38
Rot. Bonds17

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 25006983) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
PubChem CID25006983
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)30-24-26-25-31-28(2,3)32-26/h5-6,8-9,11-12,14-15,17-18,26H,4,7,10,13,16,19-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyJSMZJOWHRQOQEP-AAQCHOMXSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.38
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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 25006983) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?
The InChIKey is JSMZJOWHRQOQEP-AAQCHOMXSA-N. The full InChI is InChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)30-24-26-25-31-28(2,3)32-26/h5-6,8-9,11-12,14-15,17-18,26H,4,7,10,13,16,19-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 444.66 g/mol, XLogP of 7.38, 17 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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 25006983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).