MDL 201012

CAT: 0926-LFA72245-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-LFA72245-01Size:25 mg

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CAS Number

136722-45-7

MDL Number

MFCD19708019

Smiles

CN (C) CC#CCCC (=O) C (C1CCC1) (C2=CC=CC=C2) O

Molecular Formula

C19H25NO2

Molecular Weight

299.4 g/mol

Controlled

Chemical Information

1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one

CAS Number	136722-45-7
PubChem CID	131987
IUPAC Name	1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one
Molecular Formula	C19H25NO2
Molecular Weight	299.4
XLogP	2.6
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	435

SMILES

CN(C)CC#CCCC(=O)C(C1CCC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3

InChIKey

BCOZTAXOTDBLEA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 136722-45-7

CID: 131987

Formula: C19H25NO2

MW: 299.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.4
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	299.188529040
Monoisotopic Mass	299.188529040
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	435
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes