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125257-74-1 | Cycloheptanone, 3-hydroxy-4,4-dimethyl-3-[(1E)-1-methyl-3-oxo-1-buten-1-yl]-
CAS No: 125257-74-1 Catalog No: AG000NDW MDL No:
Product Description
Catalog Number:
AG000NDW
Chemical Name:
Cycloheptanone, 3-hydroxy-4,4-dimethyl-3-[(1E)-1-methyl-3-oxo-1-buten-1-yl]-
CAS Number:
125257-74-1
Molecular Formula:
C14H22O3
Molecular Weight:
238.3227
IUPAC Name:
3-hydroxy-4,4-dimethyl-3-(4-oxopent-2-en-2-yl)cycloheptan-1-one
InChI:
InChI=1S/C14H22O3/c1-10(8-11(2)15)14(17)9-12(16)6-5-7-13(14,3)4/h8,17H,5-7,9H2,1-4H3
InChI Key:
BUHWWICPKIKVBG-UHFFFAOYSA-N
SMILES:
O=C1CCCC(C(C1)(O)/C(=C/C(=O)C)/C)(C)C
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.157g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.327g/mol
Monoisotopic Mass:
238.157g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
1.4
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