(1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C17H26O3 — CID 23270645

IUPAC(1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C(C)(C)C)C=C(C(C)(C)C)C=C(C)C1=O
InChIInChI=1S/C17H26O3/c1-11-9-13(15(3,4)5)10-17(14(11)19,16(6,7)8)20-12(2)18/h9-10H,1-8H3
InChIKeyHOCZFKJSOUIMHX-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds1

About (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 23270645) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID23270645
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C(C)(C)C)C=C(C(C)(C)C)C=C(C)C1=O
InChIInChI=1S/C17H26O3/c1-11-9-13(15(3,4)5)10-17(14(11)19,16(6,7)8)20-12(2)18/h9-10H,1-8H3
InChIKeyHOCZFKJSOUIMHX-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 23270645) is (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C(C)(C)C)C=C(C(C)(C)C)C=C(C)C1=O.
What is the InChIKey of (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is HOCZFKJSOUIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-9-13(15(3,4)5)10-17(14(11)19,16(6,7)8)20-12(2)18/h9-10H,1-8H3.
What are the key properties of (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-ditert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 23270645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).