4,5-dipropylcyclopentane-1,2,3-trione

C11H16O3 — CID 89372645

IUPAC4,5-dipropylcyclopentane-1,2,3-trione
SMILESCCCC1C(=O)C(=O)C(=O)C1CCC
InChIInChI=1S/C11H16O3/c1-3-5-7-8(6-4-2)10(13)11(14)9(7)12/h7-8H,3-6H2,1-2H3
InChIKeyITXLHANCDDGIJC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.54
Rot. Bonds4

About 4,5-dipropylcyclopentane-1,2,3-trione

4,5-dipropylcyclopentane-1,2,3-trione (PubChem CID 89372645) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4,5-dipropylcyclopentane-1,2,3-trione.

Molecular Properties

Compound Name4,5-dipropylcyclopentane-1,2,3-trione
PubChem CID89372645
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4,5-dipropylcyclopentane-1,2,3-trione
SMILESCCCC1C(=O)C(=O)C(=O)C1CCC
InChIInChI=1S/C11H16O3/c1-3-5-7-8(6-4-2)10(13)11(14)9(7)12/h7-8H,3-6H2,1-2H3
InChIKeyITXLHANCDDGIJC-UHFFFAOYSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3,4-dipropylazetidin-2-one
CID 102456687
4-hydroxy-5-octylcyclopentane-1,2,3-trione
CID 90985729
2,3-diphenyl-4,5-dipropylcyclopent-2-en-1-one
CID 71372881
(3S,4S)-3-ethyl-4-propylazetidin-2-one
CID 55287700
3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione
CID 58947001
3,4-diethylcyclobutane-1,2-dione
CID 141348046
(4S)-4-propylazetidin-2-one
CID 18603540
2-ethyl-4-oxo-3-propylazetidine-1-sulfonyl chloride
CID 166669613
(4S)-4-propylazetidin-2-one;hydrochloride
CID 66909952
4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 102187919
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694
4-(3-oxobutyl)-3-propyloxolan-2-one
CID 86573717

Frequently Asked Questions

What is the IUPAC name of 4,5-dipropylcyclopentane-1,2,3-trione?
The IUPAC name of 4,5-dipropylcyclopentane-1,2,3-trione (CID 89372645) is 4,5-dipropylcyclopentane-1,2,3-trione.
What is the SMILES notation for 4,5-dipropylcyclopentane-1,2,3-trione?
The canonical SMILES for 4,5-dipropylcyclopentane-1,2,3-trione is CCCC1C(=O)C(=O)C(=O)C1CCC.
What is the InChIKey of 4,5-dipropylcyclopentane-1,2,3-trione?
The InChIKey is ITXLHANCDDGIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-7-8(6-4-2)10(13)11(14)9(7)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,5-dipropylcyclopentane-1,2,3-trione?
4,5-dipropylcyclopentane-1,2,3-trione has a molecular weight of 196.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipropylcyclopentane-1,2,3-trione is sourced from PubChem (CID 89372645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).