2-(3-phenylpropyl)cyclopentane-1,3-dione

C14H16O2 — CID 25171357

IUPAC2-(3-phenylpropyl)cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1CCCc1ccccc1
InChIInChI=1S/C14H16O2/c15-13-9-10-14(16)12(13)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyGSHYLBBIGUVLAD-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.56
Rot. Bonds4

About 2-(3-phenylpropyl)cyclopentane-1,3-dione

2-(3-phenylpropyl)cyclopentane-1,3-dione (PubChem CID 25171357) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(3-phenylpropyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(3-phenylpropyl)cyclopentane-1,3-dione
PubChem CID25171357
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-(3-phenylpropyl)cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1CCCc1ccccc1
InChIInChI=1S/C14H16O2/c15-13-9-10-14(16)12(13)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyGSHYLBBIGUVLAD-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.56
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 2-(3-phenylpropyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(3-phenylpropyl)cyclopentane-1,3-dione (CID 25171357) is 2-(3-phenylpropyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(3-phenylpropyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(3-phenylpropyl)cyclopentane-1,3-dione is O=C1CCC(=O)C1CCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropyl)cyclopentane-1,3-dione?
The InChIKey is GSHYLBBIGUVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c15-13-9-10-14(16)12(13)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 2-(3-phenylpropyl)cyclopentane-1,3-dione?
2-(3-phenylpropyl)cyclopentane-1,3-dione has a molecular weight of 216.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)cyclopentane-1,3-dione is sourced from PubChem (CID 25171357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).