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31086-05-2 | Benzoic acid, 3,4-dihydroxy-, hexadecyl ester
CAS No: 31086-05-2 Catalog No: AG00323E MDL No:
Product Description
Catalog Number:
AG00323E
Chemical Name:
Benzoic acid, 3,4-dihydroxy-, hexadecyl ester
CAS Number:
31086-05-2
Molecular Formula:
C23H38O4
Molecular Weight:
378.5454
IUPAC Name:
hexadecyl 3,4-dihydroxybenzoate
InChI:
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20/h16-17,19,24-25H,2-15,18H2,1H3
InChI Key:
QRQSPUKAWQSJHF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)O)O
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.277g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
378.553g/mol
Monoisotopic Mass:
378.277g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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