[4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate

C14H18O4 — CID 3052183

IUPAC[4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate
SMILESCC(=O)Cc1c(C)c(O)c(C)c(C)c1OC(C)=O
InChIInChI=1S/C14H18O4/c1-7(15)6-12-10(4)13(17)8(2)9(3)14(12)18-11(5)16/h17H,6H2,1-5H3
InChIKeyOGCBXSRFBHCCEZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.37
Rot. Bonds3

About [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate

[4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate (PubChem CID 3052183) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate
PubChem CID3052183
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate
SMILESCC(=O)Cc1c(C)c(O)c(C)c(C)c1OC(C)=O
InChIInChI=1S/C14H18O4/c1-7(15)6-12-10(4)13(17)8(2)9(3)14(12)18-11(5)16/h17H,6H2,1-5H3
InChIKeyOGCBXSRFBHCCEZ-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate?
The IUPAC name of [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate (CID 3052183) is [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate.
What is the SMILES notation for [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate?
The canonical SMILES for [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate is CC(=O)Cc1c(C)c(O)c(C)c(C)c1OC(C)=O.
What is the InChIKey of [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate?
The InChIKey is OGCBXSRFBHCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-7(15)6-12-10(4)13(17)8(2)9(3)14(12)18-11(5)16/h17H,6H2,1-5H3.
What are the key properties of [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate?
[4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate is sourced from PubChem (CID 3052183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).