5-methyl-2-propan-2-ylcyclohexane-1,3-dione

C10H16O2 — CID 11988138

IUPAC5-methyl-2-propan-2-ylcyclohexane-1,3-dione
SMILESCC1CC(=O)C(C(C)C)C(=O)C1
InChIInChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h6-7,10H,4-5H2,1-3H3
InChIKeyZZQRHXWLKHSPRK-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds1

About 5-methyl-2-propan-2-ylcyclohexane-1,3-dione

5-methyl-2-propan-2-ylcyclohexane-1,3-dione (PubChem CID 11988138) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylcyclohexane-1,3-dione
PubChem CID11988138
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5-methyl-2-propan-2-ylcyclohexane-1,3-dione
SMILESCC1CC(=O)C(C(C)C)C(=O)C1
InChIInChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h6-7,10H,4-5H2,1-3H3
InChIKeyZZQRHXWLKHSPRK-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
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-methyl-2-propan-2-ylcyclohexane-1,3-dione?
The IUPAC name of 5-methyl-2-propan-2-ylcyclohexane-1,3-dione (CID 11988138) is 5-methyl-2-propan-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 5-methyl-2-propan-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 5-methyl-2-propan-2-ylcyclohexane-1,3-dione is CC1CC(=O)C(C(C)C)C(=O)C1.
What is the InChIKey of 5-methyl-2-propan-2-ylcyclohexane-1,3-dione?
The InChIKey is ZZQRHXWLKHSPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 5-methyl-2-propan-2-ylcyclohexane-1,3-dione?
5-methyl-2-propan-2-ylcyclohexane-1,3-dione has a molecular weight of 168.24 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 11988138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).