(1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate

C20H30O5 — CID 69051608

IUPAC(1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
SMILESCCC1=C(C(C)(C)C)C(=O)C(C(C)(C)C)=CC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H30O5/c1-10-14-16(19(7,8)9)17(23)15(18(4,5)6)11-20(14,24-12(2)21)25-13(3)22/h11H,10H2,1-9H3
InChIKeyKBDUNSAZODARDW-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.12
Rot. Bonds3

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

(1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate (PubChem CID 69051608) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
PubChem CID69051608
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
SMILESCCC1=C(C(C)(C)C)C(=O)C(C(C)(C)C)=CC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H30O5/c1-10-14-16(19(7,8)9)17(23)15(18(4,5)6)11-20(14,24-12(2)21)25-13(3)22/h11H,10H2,1-9H3
InChIKeyKBDUNSAZODARDW-UHFFFAOYSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The IUPAC name of (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate (CID 69051608) is (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate.
What is the SMILES notation for (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The canonical SMILES for (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate is CCC1=C(C(C)(C)C)C(=O)C(C(C)(C)C)=CC1(OC(C)=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The InChIKey is KBDUNSAZODARDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-10-14-16(19(7,8)9)17(23)15(18(4,5)6)11-20(14,24-12(2)21)25-13(3)22/h11H,10H2,1-9H3.
What are the key properties of (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate?
(1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate has a molecular weight of 350.46 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3,5-ditert-butyl-2-ethyl-4-oxocyclohexa-2,5-dien-1-yl) acetate is sourced from PubChem (CID 69051608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).