[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate

C15H22O3 — CID 14794456

IUPAC[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(O)c(C)c1C(C)C
InChIInChI=1S/C15H22O3/c1-8(2)12-7-13(17)10(5)14(9(3)4)15(12)18-11(6)16/h7-9,17H,1-6H3
InChIKeyGZVNJURZHHJNLS-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.87
Rot. Bonds3

About [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate

[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate (PubChem CID 14794456) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate
PubChem CID14794456
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(O)c(C)c1C(C)C
InChIInChI=1S/C15H22O3/c1-8(2)12-7-13(17)10(5)14(9(3)4)15(12)18-11(6)16/h7-9,17H,1-6H3
InChIKeyGZVNJURZHHJNLS-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate?
The IUPAC name of [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate (CID 14794456) is [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate?
The canonical SMILES for [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate is CC(=O)Oc1c(C(C)C)cc(O)c(C)c1C(C)C.
What is the InChIKey of [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate?
The InChIKey is GZVNJURZHHJNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)12-7-13(17)10(5)14(9(3)4)15(12)18-11(6)16/h7-9,17H,1-6H3.
What are the key properties of [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate?
[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate is sourced from PubChem (CID 14794456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).