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2-[(acetyloxy)methyl]-2-acetamido-4-(4-octylphenyl)butyl acetate

2-[(acetyloxy)methyl]-2-acetamido-4-(4-octylphenyl)butyl acetate

CAS: 162358-09-0

Formula: C25H39NO5

SMILES: CCCCCCCCC1=CC=C(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)C=C1

IUPAC: 2-[(acetyloxy)methyl]-2-acetamido-4-(4-octylphenyl)butyl acetate

InChI: InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)

Composition: C (69.25%), H (9.07%), N (3.23%), O (18.45%)

Molar Mass: 433.589

Atom Count: 70

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 433.28282336
Formal Charge 0
FSP3 0.64
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey GNDIBYIKXCMJGO-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 121.03
Topological Polar Surface Area 81.7
Polarizability 47.98
Ring Count 1
Rotatable Bond Count 17

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