Squalene.

Synopsis, Chemistry

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Also known as: Super squalene; trans-squalene;addavax, 7683-64-9, Squalen, Chembl3561564, Dtxsid4064767, Akos025243731

Molecular Formula

C₃₀H₅₀

Molecular Weight

410.7 g/mol

InChI Key

YYGNTYWPHWGJRM-UHFFFAOYSA-N

2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene is a natural product found in Ficus septica, Garcinia multiflora, and other organisms with data available.

1 2D Structure

Squalene.

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

2.1.2 InChI

InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3

2.1.3 InChI Key

YYGNTYWPHWGJRM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Super Squalene; Trans-squalene;addavax

2. 7683-64-9

3. Squalen

4. Chembl3561564

5. Dtxsid4064767

6. Akos025243731

7. Ncgc00181323-02

8. Ft-0772415

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₅₀
Molecular Weight	410.7 g/mol
XLogP3	11.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	15
Exact Mass	410.391251595 g/mol
Monoisotopic Mass	410.391251595 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	578
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	4
Covalently Bonded Unit Count	1