4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one

C10H12O3 — CID 14267292

IUPAC4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESO=C1C=CC2(OO)CCCCC2=C1
InChIInChI=1S/C10H12O3/c11-9-4-6-10(13-12)5-2-1-3-8(10)7-9/h4,6-7,12H,1-3,5H2
InChIKeyKICLTNJMICZHGM-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.85
Rot. Bonds1

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

4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 14267292) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID14267292
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESO=C1C=CC2(OO)CCCCC2=C1
InChIInChI=1S/C10H12O3/c11-9-4-6-10(13-12)5-2-1-3-8(10)7-9/h4,6-7,12H,1-3,5H2
InChIKeyKICLTNJMICZHGM-UHFFFAOYSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
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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Related Compounds

(4aR)-4a-hydroxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 57680499
4a-Tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11020881
4a-Methoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11769105
4a-Hydroxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 76590836
(E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one
CID 11148107

Frequently Asked Questions

What is the IUPAC name of 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one (CID 14267292) is 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one is O=C1C=CC2(OO)CCCCC2=C1.
What is the InChIKey of 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is KICLTNJMICZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-9-4-6-10(13-12)5-2-1-3-8(10)7-9/h4,6-7,12H,1-3,5H2.
What are the key properties of 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one?
4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroperoxy-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 14267292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).