2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane

C25H48O4 — CID 546779

IUPAC2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane
SMILESC=CCOC(CCCCCCCCCCCCCC)COCC1COC(C)(C)O1
InChIInChI=1S/C25H48O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23(27-19-6-2)20-26-21-24-22-28-25(3,4)29-24/h6,23-24H,2,5,7-22H2,1,3-4H3
InChIKeyDFKFAFUWZHXTMG-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.82
Rot. Bonds20

About 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane

2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane (PubChem CID 546779) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane
PubChem CID546779
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane
SMILESC=CCOC(CCCCCCCCCCCCCC)COCC1COC(C)(C)O1
InChIInChI=1S/C25H48O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23(27-19-6-2)20-26-21-24-22-28-25(3,4)29-24/h6,23-24H,2,5,7-22H2,1,3-4H3
InChIKeyDFKFAFUWZHXTMG-UHFFFAOYSA-N
XLogP6.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.82
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 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane (CID 546779) is 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane is C=CCOC(CCCCCCCCCCCCCC)COCC1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane?
The InChIKey is DFKFAFUWZHXTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23(27-19-6-2)20-26-21-24-22-28-25(3,4)29-24/h6,23-24H,2,5,7-22H2,1,3-4H3.
What are the key properties of 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane?
2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane has a molecular weight of 412.66 g/mol, XLogP of 6.82, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-prop-2-enoxyhexadecoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 546779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).