5-(4-cyclopropylphenyl)cyclohexane-1,3-dione

C15H16O2 — CID 81339773

IUPAC5-(4-cyclopropylphenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(C3CC3)cc2)C1
InChIInChI=1S/C15H16O2/c16-14-7-13(8-15(17)9-14)12-5-3-11(4-6-12)10-1-2-10/h3-6,10,13H,1-2,7-9H2
InChIKeyXEHKFRZLRUWZNL-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.97
Rot. Bonds2

About 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione

5-(4-cyclopropylphenyl)cyclohexane-1,3-dione (PubChem CID 81339773) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-cyclopropylphenyl)cyclohexane-1,3-dione
PubChem CID81339773
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name5-(4-cyclopropylphenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(C3CC3)cc2)C1
InChIInChI=1S/C15H16O2/c16-14-7-13(8-15(17)9-14)12-5-3-11(4-6-12)10-1-2-10/h3-6,10,13H,1-2,7-9H2
InChIKeyXEHKFRZLRUWZNL-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.97
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-(4-cyclopropylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione (CID 81339773) is 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(C3CC3)cc2)C1.
What is the InChIKey of 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione?
The InChIKey is XEHKFRZLRUWZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c16-14-7-13(8-15(17)9-14)12-5-3-11(4-6-12)10-1-2-10/h3-6,10,13H,1-2,7-9H2.
What are the key properties of 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione?
5-(4-cyclopropylphenyl)cyclohexane-1,3-dione has a molecular weight of 228.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 81339773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).