4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one

C10H12O2 — CID 123766274

IUPAC4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CCC(O)C2C=CCC=C12
InChIInChI=1S/C10H12O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1,3-4,7,9,11H,2,5-6H2
InChIKeyOLQZNPBELVFFDA-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.21
Rot. Bonds

About 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one

4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one (PubChem CID 123766274) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one
PubChem CID123766274
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CCC(O)C2C=CCC=C12
InChIInChI=1S/C10H12O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1,3-4,7,9,11H,2,5-6H2
InChIKeyOLQZNPBELVFFDA-UHFFFAOYSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
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 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one (CID 123766274) is 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one is O=C1CCC(O)C2C=CCC=C12.
What is the InChIKey of 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one?
The InChIKey is OLQZNPBELVFFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1,3-4,7,9,11H,2,5-6H2.
What are the key properties of 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one?
4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 123766274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).