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87927-45-5 | 3-Buten-2-one, 1-(formyloxy)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
CAS No: 87927-45-5 Catalog No: AG004H1F MDL No:
Product Description
Catalog Number:
AG004H1F
Chemical Name:
3-Buten-2-one, 1-(formyloxy)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
CAS Number:
87927-45-5
Molecular Formula:
C14H20O3
Molecular Weight:
236.3068
IUPAC Name:
[2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate
InChI:
InChI=1S/C14H20O3/c1-11-5-4-8-14(2,3)13(11)7-6-12(16)9-17-10-15/h6-7,10H,4-5,8-9H2,1-3H3
InChI Key:
DQMJLEBNZUUJBI-UHFFFAOYSA-N
SMILES:
O=COCC(=O)/C=C/C1=C(C)CCCC1(C)C
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.141g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.311g/mol
Monoisotopic Mass:
236.141g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
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