1-cyclopropyl-4-phenylbutane-1,3-dione

C13H14O2 — CID 19431038

IUPAC1-cyclopropyl-4-phenylbutane-1,3-dione
SMILESO=C(CC(=O)C1CC1)Cc1ccccc1
InChIInChI=1S/C13H14O2/c14-12(9-13(15)11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyUKJMQWWWGPRMHF-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.17
Rot. Bonds5

About 1-cyclopropyl-4-phenylbutane-1,3-dione

1-cyclopropyl-4-phenylbutane-1,3-dione (PubChem CID 19431038) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-cyclopropyl-4-phenylbutane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-4-phenylbutane-1,3-dione
PubChem CID19431038
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-cyclopropyl-4-phenylbutane-1,3-dione
SMILESO=C(CC(=O)C1CC1)Cc1ccccc1
InChIInChI=1S/C13H14O2/c14-12(9-13(15)11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyUKJMQWWWGPRMHF-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.17
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

tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
1,3-diphenyl(213C)propan-2-one
CID 100945080
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607
N-cyclopropyl-2-phenylacetamide
CID 5175687
N-[(1S,4R,5S,6R)-5,6-dihydroxy-4-[(2-phenylacetyl)amino]cyclohex-2-en-1-yl]-2-phenylacetamide
CID 102505387
3-cyclopropyl-1-phenylbut-3-en-2-one
CID 163795335
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
1-cyclopropyl-3-(4-phenylphenyl)propane-1,3-dione
CID 63318739
1-cyclopentylsulfanyl-3-phenylpropan-2-one
CID 63115475
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-phenylbutane-1,3-dione?
The IUPAC name of 1-cyclopropyl-4-phenylbutane-1,3-dione (CID 19431038) is 1-cyclopropyl-4-phenylbutane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-4-phenylbutane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-4-phenylbutane-1,3-dione is O=C(CC(=O)C1CC1)Cc1ccccc1.
What is the InChIKey of 1-cyclopropyl-4-phenylbutane-1,3-dione?
The InChIKey is UKJMQWWWGPRMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-12(9-13(15)11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 1-cyclopropyl-4-phenylbutane-1,3-dione?
1-cyclopropyl-4-phenylbutane-1,3-dione has a molecular weight of 202.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-phenylbutane-1,3-dione is sourced from PubChem (CID 19431038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).