4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane

C28H48O3 — CID 14256207

IUPAC4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCc1ccc(OCC2COC(C)(C)O2)c(CC)c1
InChIInChI=1S/C28H48O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-27(25(6-2)21-24)29-22-26-23-30-28(3,4)31-26/h19-21,26H,5-18,22-23H2,1-4H3
InChIKeyYBOVRKBLKQSONV-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.02
Rot. Bonds17

About 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane

4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 14256207) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID14256207
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCc1ccc(OCC2COC(C)(C)O2)c(CC)c1
InChIInChI=1S/C28H48O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-27(25(6-2)21-24)29-22-26-23-30-28(3,4)31-26/h19-21,26H,5-18,22-23H2,1-4H3
InChIKeyYBOVRKBLKQSONV-UHFFFAOYSA-N
XLogP8.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
CID 14744812
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
(4S)-2,2-dimethyl-4-[(2-methylphenoxy)methyl]-1,3-dioxolane
CID 71365815
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
CID 14744809
4-[(2-tert-butyl-4-methylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 68913818
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid
CID 67087183
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(4R)-2,2-dimethyl-4-[[2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]methyl]-1,3-dioxolane
CID 162603257

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane (CID 14256207) is 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane is CCCCCCCCCCCCCCc1ccc(OCC2COC(C)(C)O2)c(CC)c1.
What is the InChIKey of 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is YBOVRKBLKQSONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-27(25(6-2)21-24)29-22-26-23-30-28(3,4)31-26/h19-21,26H,5-18,22-23H2,1-4H3.
What are the key properties of 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 432.69 g/mol, XLogP of 8.02, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 14256207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).