5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one

C12H18O — CID 71497678

IUPAC5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(C)CCCC2=C1CCC(=O)C2
InChIInChI=1S/C12H18O/c1-12(2)7-3-4-9-8-10(13)5-6-11(9)12/h3-8H2,1-2H3
InChIKeyLDRYXFVEFAOGLO-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.25
Rot. Bonds

About 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one

5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one (PubChem CID 71497678) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
PubChem CID71497678
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(C)CCCC2=C1CCC(=O)C2
InChIInChI=1S/C12H18O/c1-12(2)7-3-4-9-8-10(13)5-6-11(9)12/h3-8H2,1-2H3
InChIKeyLDRYXFVEFAOGLO-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.25
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 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one (CID 71497678) is 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one is CC1(C)CCCC2=C1CCC(=O)C2.
What is the InChIKey of 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is LDRYXFVEFAOGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-12(2)7-3-4-9-8-10(13)5-6-11(9)12/h3-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 71497678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).