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832111-02-1 | 2-Propenoic acid, 3-(4-oxepinyl)-, methyl ester
CAS No: 832111-02-1 Catalog No: AG004ZCV MDL No:
Product Description
Catalog Number:
AG004ZCV
Chemical Name:
2-Propenoic acid, 3-(4-oxepinyl)-, methyl ester
CAS Number:
832111-02-1
Molecular Formula:
C10H10O3
Molecular Weight:
178.1846
IUPAC Name:
methyl 3-(oxepin-4-yl)prop-2-enoate
InChI:
InChI=1S/C10H10O3/c1-12-10(11)5-4-9-3-2-7-13-8-6-9/h2-8H,1H3
InChI Key:
LSRILLJCJATSQC-UHFFFAOYSA-N
SMILES:
COC(=O)C=CC1=CC=COC=C1
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.187g/mol
Monoisotopic Mass:
178.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.5
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