2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione

C10H14O2 — CID 10964885

IUPAC2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione
SMILESC=C(C)C1CC(=O)C(C)C(=O)C1
InChIInChI=1S/C10H14O2/c1-6(2)8-4-9(11)7(3)10(12)5-8/h7-8H,1,4-5H2,2-3H3
InChIKeyALUFYZNLZVVCAA-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.75
Rot. Bonds1

About 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione

2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione (PubChem CID 10964885) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione
PubChem CID10964885
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione
SMILESC=C(C)C1CC(=O)C(C)C(=O)C1
InChIInChI=1S/C10H14O2/c1-6(2)8-4-9(11)7(3)10(12)5-8/h7-8H,1,4-5H2,2-3H3
InChIKeyALUFYZNLZVVCAA-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.75
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 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione?
The IUPAC name of 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione (CID 10964885) is 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione is C=C(C)C1CC(=O)C(C)C(=O)C1.
What is the InChIKey of 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione?
The InChIKey is ALUFYZNLZVVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)8-4-9(11)7(3)10(12)5-8/h7-8H,1,4-5H2,2-3H3.
What are the key properties of 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione?
2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione has a molecular weight of 166.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-prop-1-en-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 10964885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).