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131549-73-0 | 9-Octadecenoic acid (9Z)-, 2-oxo-2H-1-benzopyran-7-yl ester
CAS No: 131549-73-0 Catalog No: AG000ZEO MDL No:
Product Description
Catalog Number:
AG000ZEO
Chemical Name:
9-Octadecenoic acid (9Z)-, 2-oxo-2H-1-benzopyran-7-yl ester
CAS Number:
131549-73-0
Molecular Formula:
C28H40O4
Molecular Weight:
440.6148
IUPAC Name:
(4-methyl-2-oxochromen-7-yl) (E)-octadec-9-enoate
InChI:
InChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3/b11-10+
InChI Key:
NKQFKJYKCVDLPT-ZHACJKMWSA-N
SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
EC Number:
273-680-1
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
440.293g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
440.624g/mol
Monoisotopic Mass:
440.293g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.5
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