tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate

C17H26O3 — CID 22618978

IUPACtert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC(C23C=CC(CC2)O3)C1
InChIInChI=1S/C17H26O3/c1-16(2,3)20-15(18)12-5-4-6-13(11-12)17-9-7-14(19-17)8-10-17/h7,9,12-14H,4-6,8,10-11H2,1-3H3
InChIKeyAPRHQXCESJENKX-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate

tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate (PubChem CID 22618978) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate
PubChem CID22618978
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nametert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC(C23C=CC(CC2)O3)C1
InChIInChI=1S/C17H26O3/c1-16(2,3)20-15(18)12-5-4-6-13(11-12)17-9-7-14(19-17)8-10-17/h7,9,12-14H,4-6,8,10-11H2,1-3H3
InChIKeyAPRHQXCESJENKX-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate (CID 22618978) is tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCCC(C23C=CC(CC2)O3)C1.
What is the InChIKey of tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate?
The InChIKey is APRHQXCESJENKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2,3)20-15(18)12-5-4-6-13(11-12)17-9-7-14(19-17)8-10-17/h7,9,12-14H,4-6,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate?
tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22618978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).