tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C17H26O2 — CID 14288782

IUPACtert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC3(CCC(C)(C)C13)C2
InChIInChI=1S/C17H26O2/c1-15(2,3)19-14(18)12-11-6-7-17(10-11)9-8-16(4,5)13(12)17/h6-7,11-13H,8-10H2,1-5H3
InChIKeyRVPPYPHFSFCMIJ-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 14288782) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID14288782
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nametert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC3(CCC(C)(C)C13)C2
InChIInChI=1S/C17H26O2/c1-15(2,3)19-14(18)12-11-6-7-17(10-11)9-8-16(4,5)13(12)17/h6-7,11-13H,8-10H2,1-5H3
InChIKeyRVPPYPHFSFCMIJ-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 14288782) is tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)(C)OC(=O)C1C2C=CC3(CCC(C)(C)C13)C2.
What is the InChIKey of tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is RVPPYPHFSFCMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-15(2,3)19-14(18)12-11-6-7-17(10-11)9-8-16(4,5)13(12)17/h6-7,11-13H,8-10H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 14288782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).