Molecule structure of Falcarindiol (CAS NO.55297-87-5):
IUPAC Name: (3S,8S,9Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol
Molecular Weight: 260.37126 g/mol
Molecular Formula: C17H24O2
Density: 1 g/cm3
Boiling Point: 408.2 °C at 760 mmHg
Flash Point: 184.8 °C
Index of Refraction: 1.523
Molar Refractivity: 79.58 cm3
Molar Volume: 260.2 cm3
Surface Tension: 43.7 dyne/cm
Enthalpy of Vaporization: 76.29 kJ/mol
Vapour Pressure: 2.29E-08 mmHg at 25 °C
XLogP3-AA: 4.4
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 9
Exact Mass: 260.17763
MonoIsotopic Mass: 260.17763
Topological Polar Surface Area: 40.5
Heavy Atom Count: 19
Canonical SMILES: CCCCCCCC=CC(C#CC#CC(C=C)O)O
Isomeric SMILES: CCCCCCC/C=C\[C@@H](C#CC#C[C@H](C=C)O)O
InChI: InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,
10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1
InChIKey of Falcarindiol (CAS NO.55297-87-5): QWCNQXNAFCBLLV-RCQSYPNMSA-N
Falcarindiol (CAS NO.55297-87-5) is also named as Heptadeca-1,9-diene-4,6-diyne-3,8-diol ; 1,9-Heptadecadiene-4,6-diyne-3,8-diol .
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