2-methyl-5-propan-2-ylcyclohexane-1,4-dione

C10H16O2 — CID 71343306

IUPAC2-methyl-5-propan-2-ylcyclohexane-1,4-dione
SMILESCC1CC(=O)C(C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-8H,4-5H2,1-3H3
InChIKeyVYOBOCQMKRSKAN-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds1

About 2-methyl-5-propan-2-ylcyclohexane-1,4-dione

2-methyl-5-propan-2-ylcyclohexane-1,4-dione (PubChem CID 71343306) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methyl-5-propan-2-ylcyclohexane-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-propan-2-ylcyclohexane-1,4-dione
PubChem CID71343306
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methyl-5-propan-2-ylcyclohexane-1,4-dione
SMILESCC1CC(=O)C(C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-8H,4-5H2,1-3H3
InChIKeyVYOBOCQMKRSKAN-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-ylcyclohexane-1,4-dione?
The IUPAC name of 2-methyl-5-propan-2-ylcyclohexane-1,4-dione (CID 71343306) is 2-methyl-5-propan-2-ylcyclohexane-1,4-dione.
What is the SMILES notation for 2-methyl-5-propan-2-ylcyclohexane-1,4-dione?
The canonical SMILES for 2-methyl-5-propan-2-ylcyclohexane-1,4-dione is CC1CC(=O)C(C(C)C)CC1=O.
What is the InChIKey of 2-methyl-5-propan-2-ylcyclohexane-1,4-dione?
The InChIKey is VYOBOCQMKRSKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-methyl-5-propan-2-ylcyclohexane-1,4-dione?
2-methyl-5-propan-2-ylcyclohexane-1,4-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 2-methyl-5-propan-2-ylcyclohexane-1,4-dione is sourced from PubChem (CID 71343306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).