5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione

C12H18O2 — CID 13095948

IUPAC5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione
SMILESC=C(C)CC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-8(2)5-9-10(13)6-12(3,4)7-11(9)14/h9H,1,5-7H2,2-4H3
InChIKeyJKZFVURJYWBDMG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds2

About 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione

5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione (PubChem CID 13095948) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione
PubChem CID13095948
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione
SMILESC=C(C)CC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-8(2)5-9-10(13)6-12(3,4)7-11(9)14/h9H,1,5-7H2,2-4H3
InChIKeyJKZFVURJYWBDMG-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione (CID 13095948) is 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione is C=C(C)CC1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione?
The InChIKey is JKZFVURJYWBDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)5-9-10(13)6-12(3,4)7-11(9)14/h9H,1,5-7H2,2-4H3.
What are the key properties of 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione has a molecular weight of 194.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(2-methylprop-2-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 13095948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).