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141392-41-8 | 1-Octadecanone, 2-bromo-1-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-
CAS No: 141392-41-8 Catalog No: AG001GCL MDL No:
Product Description
Catalog Number:
AG001GCL
Chemical Name:
1-Octadecanone, 2-bromo-1-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-
CAS Number:
141392-41-8
Molecular Formula:
C30H49BrO3
Molecular Weight:
537.6123
IUPAC Name:
2-bromo-1-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecan-1-one
InChI:
InChI=1S/C30H49BrO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)28(32)25-19-21-26(22-20-25)29-33-23-30(2,3)24-34-29/h19-22,27,29H,4-18,23-24H2,1-3H3
InChI Key:
SXPPDMSSYAQAMC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCC(C(=O)c1ccc(cc1)C1OCC(CO1)(C)C)Br
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
536.287g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
537.623g/mol
Monoisotopic Mass:
536.287g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3
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