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180573-21-1 | 3a(1H)-Pentalenecarboxylic acid, hexahydro-2-oxo-, ethyl ester
CAS No: 180573-21-1 Catalog No: AG00224B MDL No:MFCD18643325
Product Description
Catalog Number:
AG00224B
Chemical Name:
3a(1H)-Pentalenecarboxylic acid, hexahydro-2-oxo-, ethyl ester
CAS Number:
180573-21-1
Molecular Formula:
C11H16O3
Molecular Weight:
196.2429
MDL Number:
MFCD18643325
IUPAC Name:
ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
InChI:
InChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3
InChI Key:
HMRSZXZQFBSDSO-UHFFFAOYSA-N
SMILES:
CCOC(=O)C12CCCC2CC(=O)C1
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.11g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.246g/mol
Monoisotopic Mass:
196.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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