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

C14H20O4 — CID 101086410

IUPAC(2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1(OC(C)=O)C(=O)C=C(C)C=C1C(C)(C)C
InChIInChI=1S/C14H20O4/c1-9-7-11(13(3,4)5)14(17-6,12(16)8-9)18-10(2)15/h7-8H,1-6H3
InChIKeyNQQIKGLOCRHVQD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds2

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

(2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 101086410) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID101086410
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1(OC(C)=O)C(=O)C=C(C)C=C1C(C)(C)C
InChIInChI=1S/C14H20O4/c1-9-7-11(13(3,4)5)14(17-6,12(16)8-9)18-10(2)15/h7-8H,1-6H3
InChIKeyNQQIKGLOCRHVQD-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351075
3,5-Ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 15024729
(1-Acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate
CID 70534936
2,4-Ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 13441610
(1-Acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 23270644
(3,3-Diacetyloxy-5-tert-butyl-4-oxocyclohexa-1,5-dien-1-yl) acetate
CID 85911599
(1-Acetyloxy-2,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85911628
(1-Acetyloxy-2,4-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85911661
(1-Acetyloxy-5-tert-butyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85980194
(1-Acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 101289897

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 101086410) is (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is COC1(OC(C)=O)C(=O)C=C(C)C=C1C(C)(C)C.
What is the InChIKey of (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is NQQIKGLOCRHVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-7-11(13(3,4)5)14(17-6,12(16)8-9)18-10(2)15/h7-8H,1-6H3.
What are the key properties of (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 252.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 101086410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).