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84551-78-0 | 2-Cyclohexen-1-one,4-[3-(acetyloxy)-1-buten-1-yl]-3,5,5-trimethyl-
CAS No: 84551-78-0 Catalog No: AG004VH3 MDL No:
Product Description
Catalog Number:
AG004VH3
Chemical Name:
2-Cyclohexen-1-one,4-[3-(acetyloxy)-1-buten-1-yl]-3,5,5-trimethyl-
CAS Number:
84551-78-0
Molecular Formula:
C15H22O3
Molecular Weight:
250.3334
IUPAC Name:
[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate
InChI:
InChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h6-8,11,14H,9H2,1-5H3/b7-6+
InChI Key:
HTJRTNBBUDUZOP-VOTSOKGWSA-N
SMILES:
CC(=O)OC(C=CC1C(=CC(=O)CC1(C)C)C)C
EC Number:
283-169-5
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
250.157g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.338g/mol
Monoisotopic Mass:
250.157g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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