2-keto-4,5-cyclopropylhex-5-enoate
C₆H₅O₃-·125.100 g/mol·CID 25200910
IUPAC: 2-(2-methylidenecyclopropyl)-2-oxoacetate
Also known as: 2-oxohexa-4,5-cyclopropyl-5-enoate, 2-(2-methylidenecyclopropyl)-2-oxoacetate
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
125.100g/mol
Exact Mass
125.023869Da
Monoisotopic Mass
125.023869Da
XLogP
0.8
Polar Surface Area
57.2Ų
Complexity
187
Formal Charge
-1
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
1
Heavy Atoms
9
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 125.1 g/mol
MW ≤ 500
✓ 0.8
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Isomers8 compounds with formula C₆H₅O₃-
2-methyl-6-oxopyran-4-olate
CID 25201324 · 125.1 g/mol
2,6-dihydroxyphenolate
CID 20187920 · 125.1 g/mol
2-methyl-4-oxopyran-3-olate
CID 20674398 · 125.1 g/mol
2-methyl-5-methylidene-4-oxofuran-3-olate
CID 25200829 · 125.1 g/mol
CID 139243781
CID 139243781 · 125.1 g/mol
CID 178337803
CID 178337803 · 125.1 g/mol
(5-formylfuran-2-yl)methylideneoxidanium
CID 178411897 · 125.1 g/mol
3,5-dihydroxyphenolate
CID 3726596 · 125.1 g/mol