1-phenylnonane-1,4-dione

C15H20O2 — CID 570990

IUPAC1-phenylnonane-1,4-dione
SMILESCCCCCC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O2/c1-2-3-5-10-14(16)11-12-15(17)13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
InChIKeyUULDMMFVFPWILP-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.80
Rot. Bonds8

About 1-phenylnonane-1,4-dione

1-phenylnonane-1,4-dione (PubChem CID 570990) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-phenylnonane-1,4-dione.

Molecular Properties

Compound Name1-phenylnonane-1,4-dione
PubChem CID570990
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-phenylnonane-1,4-dione
SMILESCCCCCC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O2/c1-2-3-5-10-14(16)11-12-15(17)13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
InChIKeyUULDMMFVFPWILP-UHFFFAOYSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-phenylnonane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylheptadecan-1-one
CID 577626
1,8-diphenyloctane-1,4,8-trione
CID 140639847
ethane;1-phenylpentan-1-one
CID 143728184
1,1'-biphenyl;heptadecan-9-one
CID 19613965
methyl benzoate;undecan-6-one
CID 174958584
19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid
CID 160612211
methanethiol;1-phenylbutan-1-one
CID 143799522
1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,15-diphenylpentadecane-1,15-dione
CID 159981687
4-bromo-1-phenyldecan-1-one
CID 69172735

Frequently Asked Questions

What is the IUPAC name of 1-phenylnonane-1,4-dione?
The IUPAC name of 1-phenylnonane-1,4-dione (CID 570990) is 1-phenylnonane-1,4-dione.
What is the SMILES notation for 1-phenylnonane-1,4-dione?
The canonical SMILES for 1-phenylnonane-1,4-dione is CCCCCC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 1-phenylnonane-1,4-dione?
The InChIKey is UULDMMFVFPWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-3-5-10-14(16)11-12-15(17)13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3.
What are the key properties of 1-phenylnonane-1,4-dione?
1-phenylnonane-1,4-dione has a molecular weight of 232.32 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylnonane-1,4-dione is sourced from PubChem (CID 570990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).