tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate

C20H20O2 — CID 176899213

IUPACtert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate
SMILESCC(C)(C)OC(=O)/C1=C/C=C\c2cccc3cccc(c23)C1
InChIInChI=1S/C20H20O2/c1-20(2,3)22-19(21)17-12-6-10-15-8-4-7-14-9-5-11-16(13-17)18(14)15/h4-12H,13H2,1-3H3/b10-6-,17-12+
InChIKeyREGQZIGXQPMLMQ-LROUVQFUSA-N
MW292.38 g/mol
LogP4.68
Rot. Bonds1

About tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate

tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate (PubChem CID 176899213) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate
PubChem CID176899213
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Nametert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate
SMILESCC(C)(C)OC(=O)/C1=C/C=C\c2cccc3cccc(c23)C1
InChIInChI=1S/C20H20O2/c1-20(2,3)22-19(21)17-12-6-10-15-8-4-7-14-9-5-11-16(13-17)18(14)15/h4-12H,13H2,1-3H3/b10-6-,17-12+
InChIKeyREGQZIGXQPMLMQ-LROUVQFUSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate?
The IUPAC name of tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate (CID 176899213) is tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate.
What is the SMILES notation for tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate?
The canonical SMILES for tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate is CC(C)(C)OC(=O)/C1=C/C=C\c2cccc3cccc(c23)C1.
What is the InChIKey of tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate?
The InChIKey is REGQZIGXQPMLMQ-LROUVQFUSA-N. The full InChI is InChI=1S/C20H20O2/c1-20(2,3)22-19(21)17-12-6-10-15-8-4-7-14-9-5-11-16(13-17)18(14)15/h4-12H,13H2,1-3H3/b10-6-,17-12+.
What are the key properties of tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate?
tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11E,13Z)-tricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8,11,13-heptaene-11-carboxylate is sourced from PubChem (CID 176899213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).