[3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol

C13H17NO3 — CID 20662014

IUPAC[3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol
SMILESCc1cc(C(O)O)c(C)c(C2=NOCC2)c1C
InChIInChI=1S/C13H17NO3/c1-7-6-10(13(15)16)9(3)12(8(7)2)11-4-5-17-14-11/h6,13,15-16H,4-5H2,1-3H3
InChIKeyWCWCTDMWPLIBJX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.72
Rot. Bonds2

About [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol

[3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol (PubChem CID 20662014) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol.

Molecular Properties

Compound Name[3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol
PubChem CID20662014
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol
SMILESCc1cc(C(O)O)c(C)c(C2=NOCC2)c1C
InChIInChI=1S/C13H17NO3/c1-7-6-10(13(15)16)9(3)12(8(7)2)11-4-5-17-14-11/h6,13,15-16H,4-5H2,1-3H3
InChIKeyWCWCTDMWPLIBJX-UHFFFAOYSA-N
XLogP1.72
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol?
The IUPAC name of [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol (CID 20662014) is [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol.
What is the SMILES notation for [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol?
The canonical SMILES for [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol is Cc1cc(C(O)O)c(C)c(C2=NOCC2)c1C.
What is the InChIKey of [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol?
The InChIKey is WCWCTDMWPLIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-6-10(13(15)16)9(3)12(8(7)2)11-4-5-17-14-11/h6,13,15-16H,4-5H2,1-3H3.
What are the key properties of [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol?
[3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol has a molecular weight of 235.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,5-dihydro-1,2-oxazol-3-yl)-2,4,5-trimethylphenyl]methanediol is sourced from PubChem (CID 20662014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).