2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

C16H21NO4 — CID 135845046

IUPAC2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)(C)COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIInChI=1S/C16H21NO4/c1-16(2,3)10-20-15(19)9-13-8-14(17-21-13)11-4-6-12(18)7-5-11/h4-7,13,18H,8-10H2,1-3H3
InChIKeyQJZAHLWVHDDSFE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.86
Rot. Bonds4

About 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 135845046) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID135845046
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)(C)COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIInChI=1S/C16H21NO4/c1-16(2,3)10-20-15(19)9-13-8-14(17-21-13)11-4-6-12(18)7-5-11/h4-7,13,18H,8-10H2,1-3H3
InChIKeyQJZAHLWVHDDSFE-UHFFFAOYSA-N
XLogP2.86
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 135845046) is 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is CC(C)(C)COC(=O)CC1CC(c2ccc(O)cc2)=NO1.
What is the InChIKey of 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is QJZAHLWVHDDSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)10-20-15(19)9-13-8-14(17-21-13)11-4-6-12(18)7-5-11/h4-7,13,18H,8-10H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 291.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 135845046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).