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

C13H18O3 — CID 53438831

IUPAC(3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C(C)(C)C)C=CC1=O
InChIInChI=1S/C13H18O3/c1-9(14)16-13(5)8-10(12(2,3)4)6-7-11(13)15/h6-8H,1-5H3
InChIKeyOTLLHJYLPZKYGU-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds1

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

(3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 53438831) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID53438831
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C(C)(C)C)C=CC1=O
InChIInChI=1S/C13H18O3/c1-9(14)16-13(5)8-10(12(2,3)4)6-7-11(13)15/h6-8H,1-5H3
InChIKeyOTLLHJYLPZKYGU-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 53438831) is (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(C(C)(C)C)C=CC1=O.
What is the InChIKey of (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is OTLLHJYLPZKYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)16-13(5)8-10(12(2,3)4)6-7-11(13)15/h6-8H,1-5H3.
What are the key properties of (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 53438831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).