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139492-81-2 | 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-
CAS No: 139492-81-2 Catalog No: AG001B4O MDL No:
Product Description
Catalog Number:
AG001B4O
Chemical Name:
1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-
CAS Number:
139492-81-2
Molecular Formula:
C20H32
Molecular Weight:
272.4681
IUPAC Name:
1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
InChI:
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3
InChI Key:
VWSPQDDPRITBAM-UHFFFAOYSA-N
SMILES:
CC1=CCC(CCC(=CCCC(=CCC1)C)C)C(=C)C
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.25g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.476g/mol
Monoisotopic Mass:
272.25g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
3
XLogP3:
5.9
Literature
| Title | Journal |
|---|---|
| 1H and 13C assignments of five cembrenes from guggul. | Magnetic resonance in chemistry : MRC 20080801 |
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