CCCCCC(CCCC(CCCC1=CC=C(C=C1)C(=O)O)C(=O)C)O
Name: 4-(4-acetyl-8-hydroxytridecyl)benzoic acid
SMILES: CCCCCC(CCCC(CCCC1=CC=C(C=C1)C(=O)O)C(=O)C)O

Molecular Processing

Molecular formula
C22H34O4
Molecular weight
362.51
Exact mass
362.2457
XLogP
5.02
TPSA
74.6
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
14
Heavy atoms
26
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.636
Molar refractivity
104.51

Supplementary Information

InChIKey: NWAXWKDLBCWWIE-UHFFFAOYSA-N
Synonyme
CHEMBL114969SCHEMBL11546230NWAXWKDLBCWWIE-UHFFFAOYSA-N4-(4-Acetyl-8-hydroxytridecyl)benzoic acid4-(4-acetyl-8-hydroxytridecyl)-benzoic acid
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