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128342-72-3 | Octanoic acid, 4-methyl-, (4S)-
CAS No: 128342-72-3 Catalog No: AG000XZ4 MDL No:
Product Description
Catalog Number:
AG000XZ4
Chemical Name:
Octanoic acid, 4-methyl-, (4S)-
CAS Number:
128342-72-3
Molecular Formula:
C9H18O2
Molecular Weight:
158.2380
IUPAC Name:
(4S)-4-methyloctanoic acid
InChI:
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1
InChI Key:
LEGGANXCVQPIAI-QMMMGPOBSA-N
SMILES:
CCCC[C@@H](CCC(=O)O)C
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
158.131g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.241g/mol
Monoisotopic Mass:
158.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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