(3,6-ditert-butyl-2-formylphenyl) acetate

C17H24O3 — CID 11219619

IUPAC(3,6-ditert-butyl-2-formylphenyl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)ccc(C(C)(C)C)c1C=O
InChIInChI=1S/C17H24O3/c1-11(19)20-15-12(10-18)13(16(2,3)4)8-9-14(15)17(5,6)7/h8-10H,1-7H3
InChIKeyNKYQMAMGJCLWQA-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.02
Rot. Bonds2

About (3,6-ditert-butyl-2-formylphenyl) acetate

(3,6-ditert-butyl-2-formylphenyl) acetate (PubChem CID 11219619) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3,6-ditert-butyl-2-formylphenyl) acetate.

Molecular Properties

Compound Name(3,6-ditert-butyl-2-formylphenyl) acetate
PubChem CID11219619
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3,6-ditert-butyl-2-formylphenyl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)ccc(C(C)(C)C)c1C=O
InChIInChI=1S/C17H24O3/c1-11(19)20-15-12(10-18)13(16(2,3)4)8-9-14(15)17(5,6)7/h8-10H,1-7H3
InChIKeyNKYQMAMGJCLWQA-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,6-ditert-butyl-2-formylphenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-tert-butyl-6-ethenylphenyl) acetate
CID 10704049
(3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate
CID 140988034
[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
CID 57023113
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(2-tert-butyl-4-formylphenyl) hydrogen carbonate
CID 53432646
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
(1-formylnaphthalen-2-yl) acetate
CID 2063426
[4-tert-butyl-2,6-bis(ethenyl)phenyl] acetate
CID 102427830

Frequently Asked Questions

What is the IUPAC name of (3,6-ditert-butyl-2-formylphenyl) acetate?
The IUPAC name of (3,6-ditert-butyl-2-formylphenyl) acetate (CID 11219619) is (3,6-ditert-butyl-2-formylphenyl) acetate.
What is the SMILES notation for (3,6-ditert-butyl-2-formylphenyl) acetate?
The canonical SMILES for (3,6-ditert-butyl-2-formylphenyl) acetate is CC(=O)Oc1c(C(C)(C)C)ccc(C(C)(C)C)c1C=O.
What is the InChIKey of (3,6-ditert-butyl-2-formylphenyl) acetate?
The InChIKey is NKYQMAMGJCLWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-11(19)20-15-12(10-18)13(16(2,3)4)8-9-14(15)17(5,6)7/h8-10H,1-7H3.
What are the key properties of (3,6-ditert-butyl-2-formylphenyl) acetate?
(3,6-ditert-butyl-2-formylphenyl) acetate has a molecular weight of 276.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-ditert-butyl-2-formylphenyl) acetate is sourced from PubChem (CID 11219619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).