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119765-97-8 | 1-Cyclohexene-1-carboxylic acid, 4-(1-methyl-3-oxobutyl)- (9CI)
CAS No: 119765-97-8 Catalog No: AG000PMN MDL No:
Product Description
Catalog Number:
AG000PMN
Chemical Name:
1-Cyclohexene-1-carboxylic acid, 4-(1-methyl-3-oxobutyl)- (9CI)
CAS Number:
119765-97-8
Molecular Formula:
C12H18O3
Molecular Weight:
210.2695
IUPAC Name:
4-(4-oxopentan-2-yl)cyclohexene-1-carboxylic acid
InChI:
InChI=1S/C12H18O3/c1-8(7-9(2)13)10-3-5-11(6-4-10)12(14)15/h5,8,10H,3-4,6-7H2,1-2H3,(H,14,15)
InChI Key:
XZILMTFQXIMXQT-UHFFFAOYSA-N
SMILES:
CC(=O)CC(C1CCC(=CC1)C(=O)O)C
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
210.273g/mol
Monoisotopic Mass:
210.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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