tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate

C13H19NO5 — CID 11086797

IUPACtert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
SMILESCOC1(OC)C=CC(=O)C=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5/c1-12(2,3)19-11(16)14-10-8-9(15)6-7-13(10,17-4)18-5/h6-8H,1-5H3,(H,14,16)
InChIKeyFYZDQTBBNXGNLN-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate

tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate (PubChem CID 11086797) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
PubChem CID11086797
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nametert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
SMILESCOC1(OC)C=CC(=O)C=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5/c1-12(2,3)19-11(16)14-10-8-9(15)6-7-13(10,17-4)18-5/h6-8H,1-5H3,(H,14,16)
InChIKeyFYZDQTBBNXGNLN-UHFFFAOYSA-N
XLogP1.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate (CID 11086797) is tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate is COC1(OC)C=CC(=O)C=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
The InChIKey is FYZDQTBBNXGNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-12(2,3)19-11(16)14-10-8-9(15)6-7-13(10,17-4)18-5/h6-8H,1-5H3,(H,14,16).
What are the key properties of tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate has a molecular weight of 269.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate is sourced from PubChem (CID 11086797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).