6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one

C11H14O — CID 15690351

IUPAC6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC2CC=CC(=O)C2CC1
InChIInChI=1S/C11H14O/c1-8-5-6-10-9(7-8)3-2-4-11(10)12/h2,4,7,9-10H,3,5-6H2,1H3
InChIKeyJEBAZWYFIGCZQW-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.49
Rot. Bonds

About 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one

6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 15690351) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID15690351
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC2CC=CC(=O)C2CC1
InChIInChI=1S/C11H14O/c1-8-5-6-10-9(7-8)3-2-4-11(10)12/h2,4,7,9-10H,3,5-6H2,1H3
InChIKeyJEBAZWYFIGCZQW-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one (CID 15690351) is 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one is CC1=CC2CC=CC(=O)C2CC1.
What is the InChIKey of 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is JEBAZWYFIGCZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-8-5-6-10-9(7-8)3-2-4-11(10)12/h2,4,7,9-10H,3,5-6H2,1H3.
What are the key properties of 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one?
6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 15690351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).