CCOC(=O)C1=CC=C(C=C1)CCCC(CCCC(CCCC=C)OC(=O)C)(C(=O)C)C(=O)OC(C)(C)C
Name: ethyl 4-[4-acetyl-8-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonyl]tridec-12-enyl]benzoate
SMILES: CCOC(=O)C1=CC=C(C=C1)CCCC(CCCC(CCCC=C)OC(=O)C)(C(=O)C)C(=O)OC(C)(C)C

Molecular Processing

Molecular formula
C31H46O7
Molecular weight
530.7
Exact mass
530.3244
XLogP
6.56
TPSA
95.97
H-bond donors
0
H-bond acceptors
7
Rotatable bonds
17
Heavy atoms
38
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.613
Molar refractivity
147.75

Supplementary Information

InChIKey: PQXZDVSIFPMILW-UHFFFAOYSA-N
Synonyme
SCHEMBL11546551PQXZDVSIFPMILW-UHFFFAOYSA-Nethyl 4-(4-acetyl-4-tert-butoxycarbonyl-8-acetoxytridec-12-en-1-yl)benzoate
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