4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one

C12H16O — CID 13108168

IUPAC4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
SMILESCC1(C)C=CC(=O)C2CC=CCC21
InChIInChI=1S/C12H16O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-4,7-10H,5-6H2,1-2H3
InChIKeyPVTWTYVSLSVPLE-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.73
Rot. Bonds

About 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one

4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one (PubChem CID 13108168) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
PubChem CID13108168
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
SMILESCC1(C)C=CC(=O)C2CC=CCC21
InChIInChI=1S/C12H16O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-4,7-10H,5-6H2,1-2H3
InChIKeyPVTWTYVSLSVPLE-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.73
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 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
The IUPAC name of 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one (CID 13108168) is 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one is CC1(C)C=CC(=O)C2CC=CCC21.
What is the InChIKey of 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
The InChIKey is PVTWTYVSLSVPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one has a molecular weight of 176.26 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 13108168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).