5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione

C17H22O2 — CID 134953358

IUPAC5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CCCc2ccccc2)C(=O)C1
InChIInChI=1S/C17H22O2/c1-17(2)11-15(18)14(16(19)12-17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3
InChIKeyALNXDNRUHOHRFE-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.58
Rot. Bonds4

About 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione

5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione (PubChem CID 134953358) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
PubChem CID134953358
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CCCc2ccccc2)C(=O)C1
InChIInChI=1S/C17H22O2/c1-17(2)11-15(18)14(16(19)12-17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3
InChIKeyALNXDNRUHOHRFE-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.58
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 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione (CID 134953358) is 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione is CC1(C)CC(=O)C(CCCc2ccccc2)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione?
The InChIKey is ALNXDNRUHOHRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-17(2)11-15(18)14(16(19)12-17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione has a molecular weight of 258.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 134953358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).