tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate

C14H18O5 — CID 170534276

IUPACtert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
SMILESCCOc1cccc(=O)c(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H18O5/c1-5-17-10-7-6-8-11(15)12(9-10)18-13(16)19-14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyNRJYTVPSBZKEPF-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate

tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate (PubChem CID 170534276) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
PubChem CID170534276
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nametert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
SMILESCCOc1cccc(=O)c(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H18O5/c1-5-17-10-7-6-8-11(15)12(9-10)18-13(16)19-14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyNRJYTVPSBZKEPF-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
CID 156285303
Tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15642661
Tert-butyl (4-isopropoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
CID 156285242
Tert-butyl (3-isopropoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
CID 156285736
Tert-butyl (4-cyclopropoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
CID 170534202
4-Methoxy-7-oxocyclohepta-1,3,5-trien-1-yl acetate
CID 71338755
tert-butyl [2-(3,4-dihydro-2H-pyran-6-yl)-6-fluoro-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate
CID 156285479
Tert-butyl [2-(2,5-dihydrofuran-2-yl)-6-fluoro-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate
CID 156285698
8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one
CID 162419914
2-Methoxy-4-(1,1-ethylenedioxyethyl)tropone
CID 560053
2-Methoxy-6-(1,1-ethylenedioxyethyl)tropone
CID 560061
4-Methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one
CID 14460128

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The IUPAC name of tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate (CID 170534276) is tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate.
What is the SMILES notation for tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The canonical SMILES for tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate is CCOc1cccc(=O)c(OC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The InChIKey is NRJYTVPSBZKEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-17-10-7-6-8-11(15)12(9-10)18-13(16)19-14(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate has a molecular weight of 266.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3-ethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate is sourced from PubChem (CID 170534276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).