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

C17H22O2 — CID 52939199

IUPAC5-(4-pentylphenyl)cyclohexane-1,3-dione
SMILESCCCCCc1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C17H22O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h6-9,15H,2-5,10-12H2,1H3
InChIKeyOAZHUPVMGHKRSC-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.83
Rot. Bonds5

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

5-(4-pentylphenyl)cyclohexane-1,3-dione (PubChem CID 52939199) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-(4-pentylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-pentylphenyl)cyclohexane-1,3-dione
PubChem CID52939199
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name5-(4-pentylphenyl)cyclohexane-1,3-dione
SMILESCCCCCc1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C17H22O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h6-9,15H,2-5,10-12H2,1H3
InChIKeyOAZHUPVMGHKRSC-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-pentylphenyl)cyclohexane-1,3-dione (CID 52939199) is 5-(4-pentylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-pentylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-pentylphenyl)cyclohexane-1,3-dione is CCCCCc1ccc(C2CC(=O)CC(=O)C2)cc1.
What is the InChIKey of 5-(4-pentylphenyl)cyclohexane-1,3-dione?
The InChIKey is OAZHUPVMGHKRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h6-9,15H,2-5,10-12H2,1H3.
What are the key properties of 5-(4-pentylphenyl)cyclohexane-1,3-dione?
5-(4-pentylphenyl)cyclohexane-1,3-dione has a molecular weight of 258.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52939199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).