[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate

C22H40O6 — CID 121354401

IUPAC[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCC)O1
InChIInChI=1S/C22H40O6/c1-4-6-7-8-9-10-11-12-13-14-20(23)26-17-19-18-27-22(3,28-19)16-15-21(24)25-5-2/h19H,4-18H2,1-3H3
InChIKeyVFDFJZVREDZERP-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.93
Rot. Bonds16

About [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate

[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate (PubChem CID 121354401) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
PubChem CID121354401
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCC)O1
InChIInChI=1S/C22H40O6/c1-4-6-7-8-9-10-11-12-13-14-20(23)26-17-19-18-27-22(3,28-19)16-15-21(24)25-5-2/h19H,4-18H2,1-3H3
InChIKeyVFDFJZVREDZERP-UHFFFAOYSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.93
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-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The IUPAC name of [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate (CID 121354401) is [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate.
What is the SMILES notation for [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The canonical SMILES for [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCC)O1.
What is the InChIKey of [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The InChIKey is VFDFJZVREDZERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-4-6-7-8-9-10-11-12-13-14-20(23)26-17-19-18-27-22(3,28-19)16-15-21(24)25-5-2/h19H,4-18H2,1-3H3.
What are the key properties of [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate has a molecular weight of 400.56 g/mol, XLogP of 4.93, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate is sourced from PubChem (CID 121354401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).