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7498-60-4 | 2-Propynoicacid, 3-(1-hydroxy-2,2,6-trimethylcyclohexyl)-
CAS No: 7498-60-4 Catalog No: AG005F1L MDL No:
Product Description
Catalog Number:
AG005F1L
Chemical Name:
2-Propynoicacid, 3-(1-hydroxy-2,2,6-trimethylcyclohexyl)-
CAS Number:
7498-60-4
Molecular Formula:
C12H18O3
Molecular Weight:
210.2695
IUPAC Name:
3-(1-hydroxy-2,2,6-trimethylcyclohexyl)prop-2-ynoic acid
InChI:
InChI=1S/C12H18O3/c1-9-5-4-7-11(2,3)12(9,15)8-6-10(13)14/h9,15H,4-5,7H2,1-3H3,(H,13,14)
InChI Key:
CLECYQRDJATPOF-UHFFFAOYSA-N
SMILES:
OC(=O)C#CC1(O)C(C)CCCC1(C)C
NSC Number:
407559
Properties
Complexity:
331
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:
2
Isotope Atom Count:
0
Molecular Weight:
210.273g/mol
Monoisotopic Mass:
210.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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