2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110-heptatriacontaoxa-113n-113-oic acid

2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110-heptatriacontaoxa-113n-113-oic acid

CAS: 125220-94-2

Formula: C76H152O39

SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(O)=O

IUPAC: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110-heptatriacontaoxa-113n-113-oic acid

InChI: InChI=1S/C76H152O39/c1-79-4-5-81-8-9-83-12-13-85-16-17-87-20-21-89-24-25-91-28-29-93-32-33-95-36-37-97-40-41-99-44-45-101-48-49-103-52-53-105-56-57-107-60-61-109-64-65-111-68-69-113-72-73-115-75-74-114-71-70-112-67-66-110-63-62-108-59-58-106-55-54-104-51-

Composition: C (54.01%), H (9.07%), O (36.92%)

Molar Mass: 1690.013

Atom Count: 267

Heavy Atom Count: 115

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	1688.991075074
Formal Charge	0
FSP3	0.99
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	39
Hydrogen Bond Donor Count	1
InChIKey	RWUISXIJAOBWHW-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	421.36
Topological Polar Surface Area	378.81
Polarizability	167.54
Ring Count	0
Rotatable Bond Count	111

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