tert-butyl cyclohexa-1,3-dien-1-yl carbonate

C11H16O3 — CID 89340991

IUPACtert-butyl cyclohexa-1,3-dien-1-yl carbonate
SMILESCC(C)(C)OC(=O)OC1=CC=CCC1
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3
InChIKeyFPCGRVYIOXHMNL-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl cyclohexa-1,3-dien-1-yl carbonate

tert-butyl cyclohexa-1,3-dien-1-yl carbonate (PubChem CID 89340991) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl cyclohexa-1,3-dien-1-yl carbonate.

Molecular Properties

Compound Nametert-butyl cyclohexa-1,3-dien-1-yl carbonate
PubChem CID89340991
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nametert-butyl cyclohexa-1,3-dien-1-yl carbonate
SMILESCC(C)(C)OC(=O)OC1=CC=CCC1
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3
InChIKeyFPCGRVYIOXHMNL-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclohexa-1,3-dien-1-yl carbonate?
The IUPAC name of tert-butyl cyclohexa-1,3-dien-1-yl carbonate (CID 89340991) is tert-butyl cyclohexa-1,3-dien-1-yl carbonate.
What is the SMILES notation for tert-butyl cyclohexa-1,3-dien-1-yl carbonate?
The canonical SMILES for tert-butyl cyclohexa-1,3-dien-1-yl carbonate is CC(C)(C)OC(=O)OC1=CC=CCC1.
What is the InChIKey of tert-butyl cyclohexa-1,3-dien-1-yl carbonate?
The InChIKey is FPCGRVYIOXHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3.
What are the key properties of tert-butyl cyclohexa-1,3-dien-1-yl carbonate?
tert-butyl cyclohexa-1,3-dien-1-yl carbonate has a molecular weight of 196.25 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclohexa-1,3-dien-1-yl carbonate is sourced from PubChem (CID 89340991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).