5,5-dimethyl-2-propylcyclohexane-1,3-dione

C11H18O2 — CID 557919

IUPAC5,5-dimethyl-2-propylcyclohexane-1,3-dione
SMILESCCCC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H18O2/c1-4-5-8-9(12)6-11(2,3)7-10(8)13/h8H,4-7H2,1-3H3
InChIKeyKLQDATMPJJSEHG-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds2

About 5,5-dimethyl-2-propylcyclohexane-1,3-dione

5,5-dimethyl-2-propylcyclohexane-1,3-dione (PubChem CID 557919) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5,5-dimethyl-2-propylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-propylcyclohexane-1,3-dione
PubChem CID557919
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5,5-dimethyl-2-propylcyclohexane-1,3-dione
SMILESCCCC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H18O2/c1-4-5-8-9(12)6-11(2,3)7-10(8)13/h8H,4-7H2,1-3H3
InChIKeyKLQDATMPJJSEHG-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-propylcyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-propylcyclohexane-1,3-dione (CID 557919) is 5,5-dimethyl-2-propylcyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-propylcyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-propylcyclohexane-1,3-dione is CCCC1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-propylcyclohexane-1,3-dione?
The InChIKey is KLQDATMPJJSEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-8-9(12)6-11(2,3)7-10(8)13/h8H,4-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-propylcyclohexane-1,3-dione?
5,5-dimethyl-2-propylcyclohexane-1,3-dione has a molecular weight of 182.26 g/mol, XLogP of 2.36, 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-propylcyclohexane-1,3-dione is sourced from PubChem (CID 557919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).