5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione

C21H22O3 — CID 52939318

IUPAC5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(OCCCc3ccccc3)cc2)C1
InChIInChI=1S/C21H22O3/c22-19-13-18(14-20(23)15-19)17-8-10-21(11-9-17)24-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2
InChIKeyXEIQVVGQGKOCAB-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.10
Rot. Bonds6

About 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione

5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione (PubChem CID 52939318) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione
PubChem CID52939318
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(OCCCc3ccccc3)cc2)C1
InChIInChI=1S/C21H22O3/c22-19-13-18(14-20(23)15-19)17-8-10-21(11-9-17)24-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2
InChIKeyXEIQVVGQGKOCAB-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione (CID 52939318) is 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(OCCCc3ccccc3)cc2)C1.
What is the InChIKey of 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione?
The InChIKey is XEIQVVGQGKOCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c22-19-13-18(14-20(23)15-19)17-8-10-21(11-9-17)24-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2.
What are the key properties of 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione?
5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione has a molecular weight of 322.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-phenylpropoxy)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 52939318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).