1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3Z)-4,8-dimethylnona-3,7-dien-2-ol;(2R,3Z)-4,8-dimethylnona-3,7-dien-2-ol;(2S,3E)-4,8-dimethylnona-3,7-dien-2-ol;(2R,3E)-4,8-dimethylnona-3,7-dien-2-ol

2.1.2 InChI

InChI=1S/4C11H20O/c4*1-9(2)6-5-7-10(3)8-11(4)12/h4*6,8,11-12H,5,7H2,1-4H3/b2*10-8+;2*10-8-/t4*11-/m1010/s1

2.1.3 InChI Key

HHRGKGXOVQVTDE-FHOMQPCZSA-N

2.1.4 Canonical SMILES

CC(C=C(C)CCC=C(C)C)O.CC(C=C(C)CCC=C(C)C)O.CC(C=C(C)CCC=C(C)C)O.CC(C=C(C)CCC=C(C)C)O

2.1.5 Isomeric SMILES

C[C@@H](O)/C=C(/CCC=C(C)C)\C.C[C@H](O)/C=C(/CCC=C(C)C)\C.C[C@@H](O)/C=C(\CCC=C(C)C)/C.C[C@H](O)/C=C(\CCC=C(C)C)/C

2.2 Create Date

2014-08-25

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₈₀O₄
Molecular Weight	673.1 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	16
Exact Mass	672.60566103 g/mol
Monoisotopic Mass	672.60566103 g/mol
Topological Polar Surface Area	80.9 A^2
Heavy Atom Count	48
Formal Charge	0
Complexity	173
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

4,8-Dimethyl-3,7-Nonadien-2-Ol

4,8-Dimethyl-3,7-Nonadien-2-Ol

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