5-(1-phenylethyl)cyclohexane-1,3-dione

C14H16O2 — CID 52939951

IUPAC5-(1-phenylethyl)cyclohexane-1,3-dione
SMILESCC(c1ccccc1)C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H16O2/c1-10(11-5-3-2-4-6-11)12-7-13(15)9-14(16)8-12/h2-6,10,12H,7-9H2,1H3
InChIKeyPHCHXVBFAARFQC-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.73
Rot. Bonds2

About 5-(1-phenylethyl)cyclohexane-1,3-dione

5-(1-phenylethyl)cyclohexane-1,3-dione (PubChem CID 52939951) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(1-phenylethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(1-phenylethyl)cyclohexane-1,3-dione
PubChem CID52939951
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5-(1-phenylethyl)cyclohexane-1,3-dione
SMILESCC(c1ccccc1)C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H16O2/c1-10(11-5-3-2-4-6-11)12-7-13(15)9-14(16)8-12/h2-6,10,12H,7-9H2,1H3
InChIKeyPHCHXVBFAARFQC-UHFFFAOYSA-N
XLogP2.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.73
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-(1-phenylethyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(1-phenylethyl)cyclohexane-1,3-dione (CID 52939951) is 5-(1-phenylethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(1-phenylethyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(1-phenylethyl)cyclohexane-1,3-dione is CC(c1ccccc1)C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(1-phenylethyl)cyclohexane-1,3-dione?
The InChIKey is PHCHXVBFAARFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10(11-5-3-2-4-6-11)12-7-13(15)9-14(16)8-12/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 5-(1-phenylethyl)cyclohexane-1,3-dione?
5-(1-phenylethyl)cyclohexane-1,3-dione has a molecular weight of 216.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52939951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).