3-nonyl-1-phenylpentane-2,4-dione

C20H30O2 — CID 70400980

IUPAC3-nonyl-1-phenylpentane-2,4-dione
SMILESCCCCCCCCCC(C(C)=O)C(=O)Cc1ccccc1
InChIInChI=1S/C20H30O2/c1-3-4-5-6-7-8-12-15-19(17(2)21)20(22)16-18-13-10-9-11-14-18/h9-11,13-14,19H,3-8,12,15-16H2,1-2H3
InChIKeyPVRATZDFIJXWLJ-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.14
Rot. Bonds12

About 3-nonyl-1-phenylpentane-2,4-dione

3-nonyl-1-phenylpentane-2,4-dione (PubChem CID 70400980) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-nonyl-1-phenylpentane-2,4-dione.

Molecular Properties

Compound Name3-nonyl-1-phenylpentane-2,4-dione
PubChem CID70400980
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3-nonyl-1-phenylpentane-2,4-dione
SMILESCCCCCCCCCC(C(C)=O)C(=O)Cc1ccccc1
InChIInChI=1S/C20H30O2/c1-3-4-5-6-7-8-12-15-19(17(2)21)20(22)16-18-13-10-9-11-14-18/h9-11,13-14,19H,3-8,12,15-16H2,1-2H3
InChIKeyPVRATZDFIJXWLJ-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.14
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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Related Compounds

3-fluoro-1-phenyloctan-2-one
CID 14645308
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
2-(3-phenylprop-1-en-2-yl)hexanoic acid
CID 134980691
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-decyl-1-(2-methylphenyl)butane-1,3-dione
CID 69380957
benzyl 2-decyldodecanoate
CID 129279401
2-decyldodecyl 2-phenylacetate
CID 129279320
2-heptylundecyl 2-phenylacetate
CID 129279288
1-phenylheptadecan-2-one
CID 12920609
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-1-phenylpentane-2,4-dione?
The IUPAC name of 3-nonyl-1-phenylpentane-2,4-dione (CID 70400980) is 3-nonyl-1-phenylpentane-2,4-dione.
What is the SMILES notation for 3-nonyl-1-phenylpentane-2,4-dione?
The canonical SMILES for 3-nonyl-1-phenylpentane-2,4-dione is CCCCCCCCCC(C(C)=O)C(=O)Cc1ccccc1.
What is the InChIKey of 3-nonyl-1-phenylpentane-2,4-dione?
The InChIKey is PVRATZDFIJXWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-4-5-6-7-8-12-15-19(17(2)21)20(22)16-18-13-10-9-11-14-18/h9-11,13-14,19H,3-8,12,15-16H2,1-2H3.
What are the key properties of 3-nonyl-1-phenylpentane-2,4-dione?
3-nonyl-1-phenylpentane-2,4-dione has a molecular weight of 302.46 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-1-phenylpentane-2,4-dione is sourced from PubChem (CID 70400980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).