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

Client Email Product
4O445600AL
PharmaCompass
4O445600AL
Also known as: Unii-4o445600al, 4o445600al
Molecular Formula
C44H80O4
Molecular Weight
673.12  g/mol
InChI Key
HHRGKGXOVQVTDE-FHOMQPCZSA-N
FDA UNII
4O445600AL

1 2D Structure

4O445600AL

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 Other Identifiers
2.2.1 UNII
4O445600AL
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Unii-4o445600al

2. 4o445600al

2.4 Create Date
2014-08-25
3 Chemical and Physical Properties
Molecular Weight 673.12 g/mol
Molecular Formula C44H80O4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count16
Exact Mass672.606 g/mol
Monoisotopic Mass672.606 g/mol
Topological Polar Surface Area80.9 A^2
Heavy Atom Count48
Formal Charge0
Complexity173
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4
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