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83768-65-4 | 4-Penten-2-ynoic acid, 5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
CAS No: 83768-65-4 Catalog No: AG0055QJ MDL No:
Product Description
Catalog Number:
AG0055QJ
Chemical Name:
4-Penten-2-ynoic acid, 5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
CAS Number:
83768-65-4
Molecular Formula:
C14H18O2
Molecular Weight:
218.2915
IUPAC Name:
5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-ynoic acid
InChI:
InChI=1S/C14H18O2/c1-11-7-6-10-14(2,3)12(11)8-4-5-9-13(15)16/h4,7-8,12H,6,10H2,1-3H3,(H,15,16)
InChI Key:
HCXNLFYIRXVFBE-UHFFFAOYSA-N
SMILES:
CC1=CCCC(C1/C=C/C#CC(=O)O)(C)C
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.131g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.296g/mol
Monoisotopic Mass:
218.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.6
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