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

C18H26O5 — CID 90952750

IUPAC(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
SMILESCC(=O)OC1(OC(C)=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C18H26O5/c1-11(19)22-18(23-12(2)20)9-13(16(3,4)5)15(21)14(10-18)17(6,7)8/h9-10H,1-8H3
InChIKeyOVANTVHWWIKPGN-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.34
Rot. Bonds2

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

(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate (PubChem CID 90952750) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
PubChem CID90952750
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
SMILESCC(=O)OC1(OC(C)=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C18H26O5/c1-11(19)22-18(23-12(2)20)9-13(16(3,4)5)15(21)14(10-18)17(6,7)8/h9-10H,1-8H3
InChIKeyOVANTVHWWIKPGN-UHFFFAOYSA-N
XLogP3.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.34
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-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The IUPAC name of (1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate (CID 90952750) is (1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate.
What is the SMILES notation for (1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The canonical SMILES for (1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate is CC(=O)OC1(OC(C)=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of (1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The InChIKey is OVANTVHWWIKPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-11(19)22-18(23-12(2)20)9-13(16(3,4)5)15(21)14(10-18)17(6,7)8/h9-10H,1-8H3.
What are the key properties of (1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate?
(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate has a molecular weight of 322.40 g/mol, XLogP of 3.34, 2 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-4-oxocyclohexa-2,5-dien-1-yl) acetate is sourced from PubChem (CID 90952750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).