3-phenyl-3-propyloxolane-2,5-dione

C13H14O3 — CID 43134890

IUPAC3-phenyl-3-propyloxolane-2,5-dione
SMILESCCCC1(c2ccccc2)CC(=O)OC1=O
InChIInChI=1S/C13H14O3/c1-2-8-13(9-11(14)16-12(13)15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyDRMDADIERDKGRD-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.20
Rot. Bonds3

About 3-phenyl-3-propyloxolane-2,5-dione

3-phenyl-3-propyloxolane-2,5-dione (PubChem CID 43134890) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-phenyl-3-propyloxolane-2,5-dione.

Molecular Properties

Compound Name3-phenyl-3-propyloxolane-2,5-dione
PubChem CID43134890
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-phenyl-3-propyloxolane-2,5-dione
SMILESCCCC1(c2ccccc2)CC(=O)OC1=O
InChIInChI=1S/C13H14O3/c1-2-8-13(9-11(14)16-12(13)15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyDRMDADIERDKGRD-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.20
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

3-methyl-3-propyloxolane-2,5-dione
CID 43134896
3-propyl-3-silyloxolane-2,5-dione
CID 157396768
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
CID 175481481
[(1S)-1-butyl-2-methylidenecyclopropyl]benzene
CID 102163735
4-methyl-4-pentyl-3H-chromen-2-one
CID 13229905
3-propyl-3-trimethoxysilyloxolane-2,5-dione
CID 140683995
(4R)-4-ethyl-4-methyl-3H-chromen-2-one
CID 101434564
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
3-(4-aminophenyl)-3-propylpyrrolidine-2,5-dione
CID 86166915
1-phenyl-2,2-dipropylcyclopropane-1-carbaldehyde
CID 87732171
4-hydroxy-4-phenyl-5-sulfanylideneoxolan-2-one
CID 88698879
5,5-diethyl-3,3-diphenyloxolane-2,4-dione
CID 17399151

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-propyloxolane-2,5-dione?
The IUPAC name of 3-phenyl-3-propyloxolane-2,5-dione (CID 43134890) is 3-phenyl-3-propyloxolane-2,5-dione.
What is the SMILES notation for 3-phenyl-3-propyloxolane-2,5-dione?
The canonical SMILES for 3-phenyl-3-propyloxolane-2,5-dione is CCCC1(c2ccccc2)CC(=O)OC1=O.
What is the InChIKey of 3-phenyl-3-propyloxolane-2,5-dione?
The InChIKey is DRMDADIERDKGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-8-13(9-11(14)16-12(13)15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 3-phenyl-3-propyloxolane-2,5-dione?
3-phenyl-3-propyloxolane-2,5-dione has a molecular weight of 218.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-propyloxolane-2,5-dione is sourced from PubChem (CID 43134890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).