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2D Structure
Also known as: Chebi:53424, Wurcs=2.0/1,1,0/[hx12xh_3-6_1*occocccccccccccc/6=o_2*occo_4*occo_5*occo]/1/
Molecular Formula
C26H50O10
Molecular Weight
522.7  g/mol
InChI Key
HMFKFHLTUCJZJO-HHVQYONYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate
2.1.2 InChI
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1
2.1.3 InChI Key
HMFKFHLTUCJZJO-HHVQYONYSA-N
2.1.4 Canonical SMILES
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO
2.1.5 Isomeric SMILES
CCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Chebi:53424

2. Wurcs=2.0/1,1,0/[hx12xh_3-6_1*occocccccccccccc/6=o_2*occo_4*occo_5*occo]/1/

2.3 Create Date
2014-12-18
3 Chemical and Physical Properties
Molecular Weight 522.7 g/mol
Molecular Formula C26H50O10
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count26
Exact Mass522.34039779 g/mol
Monoisotopic Mass522.34039779 g/mol
Topological Polar Surface Area133 Ų
Heavy Atom Count36
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1