Acequinocyl-hydroxy

CAT: 0926-HCA96031-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-HCA96031-01Size:25 mg

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CAS Number

57960-31-3

MDL Number

MFCD03427345

Smiles

CCOC (=O) C1=CN=C (S1) C (C) N.Cl

Molecular Formula

C22H30O3

Molecular Weight

342.5 g/mol

Controlled

Chemical Information

2-Dodecyl-3-hydroxy-1,4-naphthoquinone

CAS Number	57960-31-3
PubChem CID	14672776
IUPAC Name	3-dodecyl-4-hydroxynaphthalene-1,2-dione
Molecular Formula	C22H30O3
Molecular Weight	342.5
XLogP	7.1
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Heavy Atom Count	25
Formal Charge	0
Complexity	478

SMILES

CCCCCCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O

InChI

InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23H,2-11,16H2,1H3

InChIKey

ACDHBFFJCFHSMB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57960-31-3

CID: 14672776

Formula: C22H30O3

MW: 342.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.5
XLogP3	7.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Exact Mass	342.21949481
Monoisotopic Mass	342.21949481
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	478
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CS-AZ-00034	Acequinocyl-hydroxy
HY-118896	Acequinocyl
TRC-A130602-0.5MG	Acequinocyl-d25
HY-118896R	Acequinocyl (Standard)
S-6394-AC	Acequinocyl - EACH
LCS-6394	Acequinocyl in LC/MS Acetonitrile 1000 ug/mL 1mL
H9110-18M	6a-Hydroxy Paclitaxel (6a-Hydroxy Taxol)
452074-01	Hydroxy-4-androstenone (Mixture of α-β 3-Hydroxy)
TBW01645	Hydroxy-ε-sanshool
TRC-P838955-25MG	Prucalopride Hydroxy