4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one

C14H20O3 — CID 11020881

IUPAC4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(C)(C)OOC12C=CC(=O)C=C1CCCC2
InChIInChI=1S/C14H20O3/c1-13(2,3)16-17-14-8-5-4-6-11(14)10-12(15)7-9-14/h7,9-10H,4-6,8H2,1-3H3
InChIKeyXHWLKDPYANQYJN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.11
Rot. Bonds2

About 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one

4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 11020881) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID11020881
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(C)(C)OOC12C=CC(=O)C=C1CCCC2
InChIInChI=1S/C14H20O3/c1-13(2,3)16-17-14-8-5-4-6-11(14)10-12(15)7-9-14/h7,9-10H,4-6,8H2,1-3H3
InChIKeyXHWLKDPYANQYJN-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one (CID 11020881) is 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one is CC(C)(C)OOC12C=CC(=O)C=C1CCCC2.
What is the InChIKey of 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is XHWLKDPYANQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)16-17-14-8-5-4-6-11(14)10-12(15)7-9-14/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 11020881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).