tert-butyl cyclopenta-1,4-diene-1-carboxylate

C10H14O2 — CID 59751055

IUPACtert-butyl cyclopenta-1,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCC=C1
InChIInChI=1S/C10H14O2/c1-10(2,3)12-9(11)8-6-4-5-7-8/h4,6-7H,5H2,1-3H3
InChIKeyVWRXIHIMEREVET-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl cyclopenta-1,4-diene-1-carboxylate

tert-butyl cyclopenta-1,4-diene-1-carboxylate (PubChem CID 59751055) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is tert-butyl cyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl cyclopenta-1,4-diene-1-carboxylate
PubChem CID59751055
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nametert-butyl cyclopenta-1,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCC=C1
InChIInChI=1S/C10H14O2/c1-10(2,3)12-9(11)8-6-4-5-7-8/h4,6-7H,5H2,1-3H3
InChIKeyVWRXIHIMEREVET-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of tert-butyl cyclopenta-1,4-diene-1-carboxylate (CID 59751055) is tert-butyl cyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl cyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl cyclopenta-1,4-diene-1-carboxylate is CC(C)(C)OC(=O)C1=CCC=C1.
What is the InChIKey of tert-butyl cyclopenta-1,4-diene-1-carboxylate?
The InChIKey is VWRXIHIMEREVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2,3)12-9(11)8-6-4-5-7-8/h4,6-7H,5H2,1-3H3.
What are the key properties of tert-butyl cyclopenta-1,4-diene-1-carboxylate?
tert-butyl cyclopenta-1,4-diene-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 59751055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).