4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane

C26H50O4 — CID 101282094

IUPAC4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane
SMILESC/C=C/COC(CCCCCCCCCCCCCC)COCC1COC(C)(C)O1
InChIInChI=1S/C26H50O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-24(28-20-8-6-2)21-27-22-25-23-29-26(3,4)30-25/h6,8,24-25H,5,7,9-23H2,1-4H3/b8-6+
InChIKeyGASSPRWJFPWGKO-SOFGYWHQSA-N
MW426.68 g/mol
LogP7.21
Rot. Bonds20

About 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane

4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101282094) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101282094
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane
SMILESC/C=C/COC(CCCCCCCCCCCCCC)COCC1COC(C)(C)O1
InChIInChI=1S/C26H50O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-24(28-20-8-6-2)21-27-22-25-23-29-26(3,4)30-25/h6,8,24-25H,5,7,9-23H2,1-4H3/b8-6+
InChIKeyGASSPRWJFPWGKO-SOFGYWHQSA-N
XLogP7.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane (CID 101282094) is 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane is C/C=C/COC(CCCCCCCCCCCCCC)COCC1COC(C)(C)O1.
What is the InChIKey of 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is GASSPRWJFPWGKO-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H50O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-24(28-20-8-6-2)21-27-22-25-23-29-26(3,4)30-25/h6,8,24-25H,5,7,9-23H2,1-4H3/b8-6+.
What are the key properties of 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane?
4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 426.68 g/mol, XLogP of 7.21, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-but-2-enoxy]hexadecoxymethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101282094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).