1-phenyl-2-propan-2-ylpentane-1,3-dione

C14H18O2 — CID 134940183

IUPAC1-phenyl-2-propan-2-ylpentane-1,3-dione
SMILESCCC(=O)C(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C14H18O2/c1-4-12(15)13(10(2)3)14(16)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3
InChIKeyFQSSPQITAZYCED-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.12
Rot. Bonds5

About 1-phenyl-2-propan-2-ylpentane-1,3-dione

1-phenyl-2-propan-2-ylpentane-1,3-dione (PubChem CID 134940183) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-phenyl-2-propan-2-ylpentane-1,3-dione.

Molecular Properties

Compound Name1-phenyl-2-propan-2-ylpentane-1,3-dione
PubChem CID134940183
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-phenyl-2-propan-2-ylpentane-1,3-dione
SMILESCCC(=O)C(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C14H18O2/c1-4-12(15)13(10(2)3)14(16)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3
InChIKeyFQSSPQITAZYCED-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzoylheptane-3,5-dione
CID 107431218
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2S,3R)-2-ethyl-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15750969
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
2,3-dichloro-1-phenylpentan-1-one
CID 140666488
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-propan-2-ylpentane-1,3-dione?
The IUPAC name of 1-phenyl-2-propan-2-ylpentane-1,3-dione (CID 134940183) is 1-phenyl-2-propan-2-ylpentane-1,3-dione.
What is the SMILES notation for 1-phenyl-2-propan-2-ylpentane-1,3-dione?
The canonical SMILES for 1-phenyl-2-propan-2-ylpentane-1,3-dione is CCC(=O)C(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of 1-phenyl-2-propan-2-ylpentane-1,3-dione?
The InChIKey is FQSSPQITAZYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-12(15)13(10(2)3)14(16)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3.
What are the key properties of 1-phenyl-2-propan-2-ylpentane-1,3-dione?
1-phenyl-2-propan-2-ylpentane-1,3-dione has a molecular weight of 218.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-propan-2-ylpentane-1,3-dione is sourced from PubChem (CID 134940183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).