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101967-98-0 | 1,3-Butadiene-1,2,3-tricarboxylic acid, 4-ethoxy-, 1,2,3-triethyl ester
CAS No: 101967-98-0 Catalog No: AG000640 MDL No:
Product Description
Catalog Number:
AG000640
Chemical Name:
1,3-Butadiene-1,2,3-tricarboxylic acid, 4-ethoxy-, 1,2,3-triethyl ester
CAS Number:
101967-98-0
Molecular Formula:
C15H22O7
Molecular Weight:
314.3310
IUPAC Name:
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
InChI:
InChI=1S/C15H22O7/c1-5-19-10-12(15(18)22-8-4)11(14(17)21-7-3)9-13(16)20-6-2/h9-10H,5-8H2,1-4H3
InChI Key:
YOTPQRXHXBJTAV-UHFFFAOYSA-N
SMILES:
CCOC=C(C(=CC(=O)OCC)C(=O)OCC)C(=O)OCC
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.137g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.334g/mol
Monoisotopic Mass:
314.137g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
88.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
1.7
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