[2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate

C26H48O6 — CID 121354378

IUPAC[2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCC(CC)CCCC)O1
InChIInChI=1S/C26H48O6/c1-5-8-10-11-12-13-14-16-24(27)30-20-23-21-31-26(4,32-23)18-17-25(28)29-19-22(7-3)15-9-6-2/h22-23H,5-21H2,1-4H3
InChIKeyDZCQGJUUIGNKMV-UHFFFAOYSA-N
MW456.66 g/mol
LogP6.34
Rot. Bonds19

About [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate

[2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate (PubChem CID 121354378) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate.

Molecular Properties

Compound Name[2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate
PubChem CID121354378
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name[2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCC(CC)CCCC)O1
InChIInChI=1S/C26H48O6/c1-5-8-10-11-12-13-14-16-24(27)30-20-23-21-31-26(4,32-23)18-17-25(28)29-19-22(7-3)15-9-6-2/h22-23H,5-21H2,1-4H3
InChIKeyDZCQGJUUIGNKMV-UHFFFAOYSA-N
XLogP6.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.34
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-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate?
The IUPAC name of [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate (CID 121354378) is [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate.
What is the SMILES notation for [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate?
The canonical SMILES for [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate is CCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCC(CC)CCCC)O1.
What is the InChIKey of [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate?
The InChIKey is DZCQGJUUIGNKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O6/c1-5-8-10-11-12-13-14-16-24(27)30-20-23-21-31-26(4,32-23)18-17-25(28)29-19-22(7-3)15-9-6-2/h22-23H,5-21H2,1-4H3.
What are the key properties of [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate?
[2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate has a molecular weight of 456.66 g/mol, XLogP of 6.34, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate is sourced from PubChem (CID 121354378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).