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

C25H50O4 — CID 622798

IUPAC2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
SMILESCCCCCCCCCCCCCCC(COCC1COC(C)(C)O1)OCCC
InChIInChI=1S/C25H50O4/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/h23-24H,5-22H2,1-4H3
InChIKeyFOZSAGCAESEPOQ-UHFFFAOYSA-N
MW414.67 g/mol
LogP7.04
Rot. Bonds20

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

2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane (PubChem CID 622798) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
PubChem CID622798
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
SMILESCCCCCCCCCCCCCCC(COCC1COC(C)(C)O1)OCCC
InChIInChI=1S/C25H50O4/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/h23-24H,5-22H2,1-4H3
InChIKeyFOZSAGCAESEPOQ-UHFFFAOYSA-N
XLogP7.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.04
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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Related Compounds

4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 177103576
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
4-[[2-methoxy-3-[2-methoxy-3-(oxiran-2-ylmethoxy)propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 59690888
4-[(2-ethoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane;methane
CID 159627691
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
4-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolane;2-(propoxymethyl)oxirane
CID 91584937
4-[2-[3-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-2-cyclobutylpropoxy]butoxymethyl]-2,2-dimethyl-1,3-dioxolane
CID 143920166
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
CID 177451904
2,2-dimethyl-4-(2-propan-2-yloxyethoxymethyl)-1,3-dioxolane
CID 59660808
(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
CID 166695399
2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane (CID 622798) is 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane is CCCCCCCCCCCCCCC(COCC1COC(C)(C)O1)OCCC.
What is the InChIKey of 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane?
The InChIKey is FOZSAGCAESEPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/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/h23-24H,5-22H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane?
2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane has a molecular weight of 414.67 g/mol, XLogP of 7.04, 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-propoxyhexadecoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 622798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).