tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate

C15H18O5 — CID 170534202

IUPACtert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(OC2CC2)ccc1=O
InChIInChI=1S/C15H18O5/c1-15(2,3)20-14(17)19-13-9-7-11(6-8-12(13)16)18-10-4-5-10/h6-10H,4-5H2,1-3H3
InChIKeyXXWCILRPCLJPEK-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate

tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate (PubChem CID 170534202) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
PubChem CID170534202
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nametert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(OC2CC2)ccc1=O
InChIInChI=1S/C15H18O5/c1-15(2,3)20-14(17)19-13-9-7-11(6-8-12(13)16)18-10-4-5-10/h6-10H,4-5H2,1-3H3
InChIKeyXXWCILRPCLJPEK-UHFFFAOYSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The IUPAC name of tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate (CID 170534202) is tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate.
What is the SMILES notation for tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The canonical SMILES for tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate is CC(C)(C)OC(=O)Oc1ccc(OC2CC2)ccc1=O.
What is the InChIKey of tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The InChIKey is XXWCILRPCLJPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(2,3)20-14(17)19-13-9-7-11(6-8-12(13)16)18-10-4-5-10/h6-10H,4-5H2,1-3H3.
What are the key properties of tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate has a molecular weight of 278.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-cyclopropyloxy-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate is sourced from PubChem (CID 170534202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).