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10063-97-5 | 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CAS No: 10063-97-5 Catalog No: AG0002IZ MDL No:
Product Description
Catalog Number:
AG0002IZ
Chemical Name:
1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CAS Number:
10063-97-5
Molecular Formula:
C11H16O2
Molecular Weight:
180.2435
IUPAC Name:
methyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
InChI:
InChI=1S/C11H16O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-6H,7H2,1-4H3
InChI Key:
BSVHAZNNVRXKKQ-UHFFFAOYSA-N
SMILES:
COC(=O)C1=C(C)C=CCC1(C)C
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.115g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.247g/mol
Monoisotopic Mass:
180.115g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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