4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane

C24H48O4 — CID 21413951

IUPAC4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCC(COCC1COC(C)(C)O1)OCC
InChIInChI=1S/C24H48O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(26-6-2)19-25-20-23-21-27-24(3,4)28-23/h22-23H,5-21H2,1-4H3
InChIKeyBLDOBQOQGNRHDE-UHFFFAOYSA-N
MW400.64 g/mol
LogP6.65
Rot. Bonds19

About 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane

4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 21413951) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID21413951
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCC(COCC1COC(C)(C)O1)OCC
InChIInChI=1S/C24H48O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(26-6-2)19-25-20-23-21-27-24(3,4)28-23/h22-23H,5-21H2,1-4H3
InChIKeyBLDOBQOQGNRHDE-UHFFFAOYSA-N
XLogP6.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane (CID 21413951) is 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane is CCCCCCCCCCCCCCC(COCC1COC(C)(C)O1)OCC.
What is the InChIKey of 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is BLDOBQOQGNRHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(26-6-2)19-25-20-23-21-27-24(3,4)28-23/h22-23H,5-21H2,1-4H3.
What are the key properties of 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane?
4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 400.64 g/mol, XLogP of 6.65, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyhexadecoxymethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 21413951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).