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3,4,5-tris(dodecyloxy)benzoic acid

3,4,5-tris(dodecyloxy)benzoic acid

CAS: 117241-31-3

Formula: C43H78O5

SMILES: CCCCCCCCCCCCOC1=CC(=CC(OCCCCCCCCCCCC)=C1OCCCCCCCCCCCC)C(O)=O

IUPAC: 3,4,5-tris(dodecyloxy)benzoic acid

InChI: InChI=1S/C43H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-46-40-37-39(43(44)45)38-41(47-35-32-29-26-23-20-17-14-11-8-5-2)42(40)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,44,45)

Composition: C (76.50%), H (11.65%), O (11.85%)

Molar Mass: 675.092

Atom Count: 126

Heavy Atom Count: 48

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 674.584925612
Formal Charge 0
FSP3 0.84
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey CEJSFFKDFWPORO-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 204.75
Topological Polar Surface Area 64.99
Polarizability 81.01
Ring Count 1
Rotatable Bond Count 37

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