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29119-03-7 | 6-(1,3-heptadien-1-yl)-3,4-dihydroxy-2-oxo-cyclohexanecarboxaldehyde
CAS No: 29119-03-7 Catalog No: AG01EPZD MDL No:
Product Description
Catalog Number:
AG01EPZD
Chemical Name:
6-(1,3-heptadien-1-yl)-3,4-dihydroxy-2-oxo-cyclohexanecarboxaldehyde
CAS Number:
29119-03-7
Molecular Formula:
C14H20O4
Molecular Weight:
252.3062
IUPAC Name:
(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde
InChI:
InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10?,11-,12+,14+/m0/s1
InChI Key:
MHZVWXOKIRZLCJ-RVZXZRSKSA-N
SMILES:
CCC/C=C/C=C/C1CC(O)C(C(=O)C1C=O)O
UNII:
27JRF51J6T
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
2
Exact Mass:
252.136g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
252.31g/mol
Monoisotopic Mass:
252.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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