1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide

C25H30O6 — CID 159969229

IUPAC1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide
SMILESCCCCCCCCC(=O)c1cccc(C(C)=O)c1.O=C(O)c1ccccc1.O=C=O
InChIInChI=1S/C17H24O2.C7H6O2.CO2/c1-3-4-5-6-7-8-12-17(19)16-11-9-10-15(13-16)14(2)18;8-7(9)6-4-2-1-3-5-6;2-1-3/h9-11,13H,3-8,12H2,1-2H3;1-5H,(H,8,9);
InChIKeyOEICRLDTHVMFHA-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.62
Rot. Bonds10

About 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide

1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide (PubChem CID 159969229) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide.

Molecular Properties

Compound Name1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide
PubChem CID159969229
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide
SMILESCCCCCCCCC(=O)c1cccc(C(C)=O)c1.O=C(O)c1ccccc1.O=C=O
InChIInChI=1S/C17H24O2.C7H6O2.CO2/c1-3-4-5-6-7-8-12-17(19)16-11-9-10-15(13-16)14(2)18;8-7(9)6-4-2-1-3-5-6;2-1-3/h9-11,13H,3-8,12H2,1-2H3;1-5H,(H,8,9);
InChIKeyOEICRLDTHVMFHA-UHFFFAOYSA-N
XLogP5.62
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)nonan-1-one
CID 159969230
1-phenylheptadecan-1-one
CID 577626
benzoic acid;octan-2-one
CID 174815510
19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid
CID 160612211
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-aminophenyl)decan-1-one
CID 116548502
1-(3-aminophenyl)undecan-1-one
CID 116548557
1-(3-ethylphenyl)octan-1-one
CID 115788827
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
hexane;1-phenylethanone
CID 160797049
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(3-propylphenyl)heptan-1-one
CID 115812204

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide?
The IUPAC name of 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide (CID 159969229) is 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide.
What is the SMILES notation for 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide?
The canonical SMILES for 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide is CCCCCCCCC(=O)c1cccc(C(C)=O)c1.O=C(O)c1ccccc1.O=C=O.
What is the InChIKey of 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide?
The InChIKey is OEICRLDTHVMFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2.C7H6O2.CO2/c1-3-4-5-6-7-8-12-17(19)16-11-9-10-15(13-16)14(2)18;8-7(9)6-4-2-1-3-5-6;2-1-3/h9-11,13H,3-8,12H2,1-2H3;1-5H,(H,8,9);.
What are the key properties of 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide?
1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide has a molecular weight of 426.51 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide is sourced from PubChem (CID 159969229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).