3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole

C24H43NO4 — CID 19986064

IUPAC3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole
SMILESCCCCCCCCCCCCCCCc1cc(OCC2COC(C)(C)O2)no1
InChIInChI=1S/C24H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-23(25-29-21)26-19-22-20-27-24(2,3)28-22/h18,22H,4-17,19-20H2,1-3H3
InChIKeyAFHAHTCUCIAEMZ-UHFFFAOYSA-N
MW409.61 g/mol
LogP6.84
Rot. Bonds17

About 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole (PubChem CID 19986064) has the molecular formula C24H43NO4 and a molecular weight of 409.61 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole
PubChem CID19986064
Molecular FormulaC24H43NO4
Molecular Weight409.61 g/mol
Exact Mass409.32
IUPAC Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole
SMILESCCCCCCCCCCCCCCCc1cc(OCC2COC(C)(C)O2)no1
InChIInChI=1S/C24H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-23(25-29-21)26-19-22-20-27-24(2,3)28-22/h18,22H,4-17,19-20H2,1-3H3
InChIKeyAFHAHTCUCIAEMZ-UHFFFAOYSA-N
XLogP6.84
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Hydroxymethyl)-3-isopropylidene-5-[(5-nonylisoxazol-3-yl)oxymethyl]tetrahydrofuran-2-one
CID 172877260
5-(3-Methoxy-isoxazol-5-yl)-3-oxo-pentanoic acid methyl ester
CID 46949941
5-Hexadecyl-3-[2-(1,2-oxazol-3-yloxy)propoxy]-1,2-oxazole
CID 17913342
7-Iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol
CID 19986063
3-[(5-Hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propan-1-ol
CID 19986068
(2RS)-3-(5-hexadecyl-3-isoxazolyloxy)-2-(3-isoxazolyloxy)propyl 2-bromoethyl phosphate
CID 19986072
7-[2-[(5-Methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol
CID 19986090
3-[(5-Pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol
CID 19986094
2-[(5-Methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propan-1-ol
CID 19986098
2-Methoxy-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propan-1-ol
CID 19986120
(2RS)-2-(5-Methyl-3-isoxazolyloxy)-3-(5-pentadecyl-3-isoxazolyloxy)propyl N-(5-aminopentyl)carbamate
CID 54444491
3-[2-[(5-Methyl-1,2-oxazol-3-yl)oxy]propoxy]-5-pentadecyl-1,2-oxazole
CID 57238041

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole (CID 19986064) is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole is CCCCCCCCCCCCCCCc1cc(OCC2COC(C)(C)O2)no1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole?
The InChIKey is AFHAHTCUCIAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-23(25-29-21)26-19-22-20-27-24(2,3)28-22/h18,22H,4-17,19-20H2,1-3H3.
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole?
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole has a molecular weight of 409.61 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-pentadecyl-1,2-oxazole is sourced from PubChem (CID 19986064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).