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116988-31-9 | Heptanoic acid, 2-(1-methylethyl)-
CAS No: 116988-31-9 Catalog No: AG000DGB MDL No:MFCD12794597
Product Description
Catalog Number:
AG000DGB
Chemical Name:
Heptanoic acid, 2-(1-methylethyl)-
CAS Number:
116988-31-9
Molecular Formula:
C10H20O2
Molecular Weight:
172.2646
MDL Number:
MFCD12794597
IUPAC Name:
2-propan-2-ylheptanoic acid
InChI:
InChI=1S/C10H20O2/c1-4-5-6-7-9(8(2)3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
InChI Key:
FAVDADINLFSWCI-UHFFFAOYSA-N
SMILES:
CCCCCC(C(=O)O)C(C)C
Properties
Complexity:
130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.146g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.268g/mol
Monoisotopic Mass:
172.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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