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180912-56-5 | 2,5-Cyclohexadiene-1,4-dione, 2-(cyclohexylmethyl)-3-methoxy-
CAS No: 180912-56-5 Catalog No: AG0022GS MDL No:
Product Description
Catalog Number:
AG0022GS
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-(cyclohexylmethyl)-3-methoxy-
CAS Number:
180912-56-5
Molecular Formula:
C14H18O3
Molecular Weight:
234.2909
IUPAC Name:
2-(cyclohexylmethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C14H18O3/c1-17-14-11(12(15)7-8-13(14)16)9-10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3
InChI Key:
MNDZKSJWYCGQNQ-UHFFFAOYSA-N
SMILES:
COC1=C(CC2CCCCC2)C(=O)C=CC1=O
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.126g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.295g/mol
Monoisotopic Mass:
234.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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