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

C28H42O4 — CID 25006985

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C28H42O4/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/h5-6,8-9,11-12,14-15,17-18,20-21,26H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeySRVCCYFVPMRROH-YNUSHXQLSA-N
MW442.64 g/mol
LogP7.16
Rot. Bonds16

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 25006985) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID25006985
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C28H42O4/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/h5-6,8-9,11-12,14-15,17-18,20-21,26H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeySRVCCYFVPMRROH-YNUSHXQLSA-N
XLogP7.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 25006985) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is SRVCCYFVPMRROH-YNUSHXQLSA-N. The full InChI is InChI=1S/C28H42O4/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/h5-6,8-9,11-12,14-15,17-18,20-21,26H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 442.64 g/mol, XLogP of 7.16, 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 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 25006985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).