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15872-42-1 | Benzoic acid, 4-(heptyloxy)-
CAS No: 15872-42-1 Catalog No: AG001QS2 MDL No:MFCD00013992
Product Description
Catalog Number:
AG001QS2
Chemical Name:
Benzoic acid, 4-(heptyloxy)-
CAS Number:
15872-42-1
Molecular Formula:
C14H20O3
Molecular Weight:
236.3068
MDL Number:
MFCD00013992
IUPAC Name:
4-heptoxybenzoic acid
InChI:
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)
InChI Key:
ZRVIYEJYXIDATJ-UHFFFAOYSA-N
SMILES:
CCCCCCCOc1ccc(cc1)C(=O)O
EC Number:
239-995-3
UNII:
BJ0YZC8ZY8
NSC Number:
73158
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.141g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.311g/mol
Monoisotopic Mass:
236.141g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Amphipathic benzoic acid derivatives: synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC. | Bioorganic & medicinal chemistry 20070401 |
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