1,3-Cyclopentanedione
C₅H₆O₂·98.100 g/mol·CID 77466
IUPAC: cyclopentane-1,3-dione
Also known as: Cyclopentane-1,3-dione, 3859-41-4, UNII-98107S5K06, EINECS 223-372-8, NSC-364015 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
98.100g/mol
Exact Mass
98.036779Da
Monoisotopic Mass
98.036779Da
XLogP
-0.4
Polar Surface Area
34.1Ų
Complexity
101
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
2
Rotatable Bonds
0
Heavy Atoms
7
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 98.1 g/mol
MW ≤ 500
✓ -0.4
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₅H₆O₂
furan-2-ylmethanol
CID 7361 · 98.1 g/mol
2-methyl-2H-furan-5-one
CID 11558 · 98.1 g/mol
5-methyl-3H-furan-2-one
CID 11559 · 98.1 g/mol
3-methylideneoxolan-2-one
CID 68352 · 98.1 g/mol
pent-4-ynoic acid
CID 22464 · 98.1 g/mol
5-methylfuran-3-one
CID 12711594 · 98.1 g/mol
prop-2-ynyl acetate
CID 69388 · 98.1 g/mol
ethenyl prop-2-enoate
CID 75118 · 98.1 g/mol