2-(3-methylbutan-2-yl)cyclohexane-1,4-dione

C11H18O2 — CID 91499284

IUPAC2-(3-methylbutan-2-yl)cyclohexane-1,4-dione
SMILESCC(C)C(C)C1CC(=O)CCC1=O
InChIInChI=1S/C11H18O2/c1-7(2)8(3)10-6-9(12)4-5-11(10)13/h7-8,10H,4-6H2,1-3H3
InChIKeyVSGUMIXOVWVOMW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.22
Rot. Bonds2

About 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione

2-(3-methylbutan-2-yl)cyclohexane-1,4-dione (PubChem CID 91499284) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione.

Molecular Properties

Compound Name2-(3-methylbutan-2-yl)cyclohexane-1,4-dione
PubChem CID91499284
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(3-methylbutan-2-yl)cyclohexane-1,4-dione
SMILESCC(C)C(C)C1CC(=O)CCC1=O
InChIInChI=1S/C11H18O2/c1-7(2)8(3)10-6-9(12)4-5-11(10)13/h7-8,10H,4-6H2,1-3H3
InChIKeyVSGUMIXOVWVOMW-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione?
The IUPAC name of 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione (CID 91499284) is 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione.
What is the SMILES notation for 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione?
The canonical SMILES for 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione is CC(C)C(C)C1CC(=O)CCC1=O.
What is the InChIKey of 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione?
The InChIKey is VSGUMIXOVWVOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)8(3)10-6-9(12)4-5-11(10)13/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione?
2-(3-methylbutan-2-yl)cyclohexane-1,4-dione has a molecular weight of 182.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-yl)cyclohexane-1,4-dione is sourced from PubChem (CID 91499284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).