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trepibutone

trepibutone

CAS: 41826-92-0

Formula: C16H22O6

SMILES: CCOC1=CC(OCC)=C(C=C1OCC)C(=O)CCC(O)=O

IUPAC: 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid

InChI: InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)

Composition: C (61.92%), H (7.15%), O (30.93%)

Molar Mass: 310.346

Atom Count: 44

Heavy Atom Count: 22

Properties
Properties
Common Names colibil; supacal; trepibuton; trepibutone; trepibutonum
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 310.141638428
Formal Charge 0
FSP3 0.5
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 1
InChIKey YPTFHLJNWSJXKG-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 80.99
Topological Polar Surface Area 82.06
Polarizability 31.4
Ring Count 1
Rotatable Bond Count 10

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