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116472-05-0 | 1,3-Cyclohexadiene-1-carboxylic acid, 4-(1-methylethyl)-, butyl ester
CAS No: 116472-05-0 Catalog No: AG000CKI MDL No:
Product Description
Catalog Number:
AG000CKI
Chemical Name:
1,3-Cyclohexadiene-1-carboxylic acid, 4-(1-methylethyl)-, butyl ester
CAS Number:
116472-05-0
Molecular Formula:
C14H22O2
Molecular Weight:
222.3233
IUPAC Name:
butyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
InChI:
InChI=1S/C14H22O2/c1-4-5-10-16-14(15)13-8-6-12(7-9-13)11(2)3/h6,8,11H,4-5,7,9-10H2,1-3H3
InChI Key:
KCOQFDOOHOWDSH-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)C1=CC=C(CC1)C(C)C
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.162g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.328g/mol
Monoisotopic Mass:
222.162g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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