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1464137-13-0 | Benzenepropanoic acid, 3-carboxy-α-ethyl-, (αR)-
CAS No: 1464137-13-0 Catalog No: AG001E05 MDL No:
Product Description
Catalog Number:
AG001E05
Chemical Name:
Benzenepropanoic acid, 3-carboxy-α-ethyl-, (αR)-
CAS Number:
1464137-13-0
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
IUPAC Name:
3-[(2R)-2-carboxybutyl]benzoic acid
InChI:
InChI=1S/C12H14O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-5,7,9H,2,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChI Key:
WTJGDIRURPUBRC-SECBINFHSA-N
SMILES:
CC[C@@H](C(=O)O)Cc1cccc(c1)C(=O)O
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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