[2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate

C24H44O6 — CID 121354375

IUPAC[2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCCC)O1
InChIInChI=1S/C24H44O6/c1-4-6-8-10-12-14-18-27-23(26)16-17-24(3)29-20-21(30-24)19-28-22(25)15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyOTUJXRJLUJWTHG-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.71
Rot. Bonds18

About [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate

[2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 121354375) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID121354375
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCCC)O1
InChIInChI=1S/C24H44O6/c1-4-6-8-10-12-14-18-27-23(26)16-17-24(3)29-20-21(30-24)19-28-22(25)15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyOTUJXRJLUJWTHG-UHFFFAOYSA-N
XLogP5.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate (CID 121354375) is [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate is CCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCCC)O1.
What is the InChIKey of [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is OTUJXRJLUJWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-4-6-8-10-12-14-18-27-23(26)16-17-24(3)29-20-21(30-24)19-28-22(25)15-13-11-9-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate?
[2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 428.61 g/mol, XLogP of 5.71, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3-octoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 121354375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).