3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane

C19H31NO3 — CID 174441620

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane
SMILESCC.CC(C)(C)c1cc(C2=NOC(O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25NO3.C2H6/c1-16(2,3)11-7-10(13-9-14(19)21-18-13)8-12(15(11)20)17(4,5)6;1-2/h7-8,14,19-20H,9H2,1-6H3;1-2H3
InChIKeyVHGMWGGGGXQWOV-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.46
Rot. Bonds1

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane (PubChem CID 174441620) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane
PubChem CID174441620
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane
SMILESCC.CC(C)(C)c1cc(C2=NOC(O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25NO3.C2H6/c1-16(2,3)11-7-10(13-9-14(19)21-18-13)8-12(15(11)20)17(4,5)6;1-2/h7-8,14,19-20H,9H2,1-6H3;1-2H3
InChIKeyVHGMWGGGGXQWOV-UHFFFAOYSA-N
XLogP4.46
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 135673962
2,6-ditert-butyl-4-(1,3-oxazol-4-yl)phenol
CID 173339981
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
2,6-ditert-butyl-4-(2-methylpyrazol-3-yl)phenol
CID 135964980
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
CID 141055802
CID 164702720
CID 164702720
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid
CID 136947724
4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol
CID 135492399
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
CID 174264390

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane (CID 174441620) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane is CC.CC(C)(C)c1cc(C2=NOC(O)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane?
The InChIKey is VHGMWGGGGXQWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.C2H6/c1-16(2,3)11-7-10(13-9-14(19)21-18-13)8-12(15(11)20)17(4,5)6;1-2/h7-8,14,19-20H,9H2,1-6H3;1-2H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane has a molecular weight of 321.46 g/mol, XLogP of 4.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane is sourced from PubChem (CID 174441620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).