2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol

C18H23NO4 — CID 137143399

IUPAC2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol
SMILESCc1c(C)c(O)c(CCC(C)(C)O)c(C=Cc2ncco2)c1O
InChIInChI=1S/C18H23NO4/c1-11-12(2)17(21)14(7-8-18(3,4)22)13(16(11)20)5-6-15-19-9-10-23-15/h5-6,9-10,20-22H,7-8H2,1-4H3
InChIKeyRIONHTDLRMCQFJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.58
Rot. Bonds5

About 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol

2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol (PubChem CID 137143399) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol
PubChem CID137143399
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol
SMILESCc1c(C)c(O)c(CCC(C)(C)O)c(C=Cc2ncco2)c1O
InChIInChI=1S/C18H23NO4/c1-11-12(2)17(21)14(7-8-18(3,4)22)13(16(11)20)5-6-15-19-9-10-23-15/h5-6,9-10,20-22H,7-8H2,1-4H3
InChIKeyRIONHTDLRMCQFJ-UHFFFAOYSA-N
XLogP3.58
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol (CID 137143399) is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol is Cc1c(C)c(O)c(CCC(C)(C)O)c(C=Cc2ncco2)c1O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol?
The InChIKey is RIONHTDLRMCQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11-12(2)17(21)14(7-8-18(3,4)22)13(16(11)20)5-6-15-19-9-10-23-15/h5-6,9-10,20-22H,7-8H2,1-4H3.
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol?
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol has a molecular weight of 317.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1,3-oxazol-2-yl)ethenyl]benzene-1,4-diol is sourced from PubChem (CID 137143399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).