1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione

C16H16O3 — CID 10060959

IUPAC1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)C12CC1CCC2=O)c1ccccc1
InChIInChI=1S/C16H16O3/c17-13(11-4-2-1-3-5-11)7-9-15(19)16-10-12(16)6-8-14(16)18/h1-5,12H,6-10H2
InChIKeyRTEBOSYOEFXONZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.59
Rot. Bonds5

About 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione

1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione (PubChem CID 10060959) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione
PubChem CID10060959
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)C12CC1CCC2=O)c1ccccc1
InChIInChI=1S/C16H16O3/c17-13(11-4-2-1-3-5-11)7-9-15(19)16-10-12(16)6-8-14(16)18/h1-5,12H,6-10H2
InChIKeyRTEBOSYOEFXONZ-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 101408905
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 24807565
cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one
CID 131848782
cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
CID 131848783
2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
4-oxo-4-phenylbutanoyl chloride
CID 10932389
2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
CID 10824211
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione (CID 10060959) is 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione is O=C(CCC(=O)C12CC1CCC2=O)c1ccccc1.
What is the InChIKey of 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione?
The InChIKey is RTEBOSYOEFXONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-13(11-4-2-1-3-5-11)7-9-15(19)16-10-12(16)6-8-14(16)18/h1-5,12H,6-10H2.
What are the key properties of 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione?
1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione has a molecular weight of 256.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 10060959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).