Endo-BCN-PEG2-alcohol

CAT: 0926-HXC50185-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-HXC50185-01Size:5 mg

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CAS Number

1807501-85-4

MDL Number

MFCD27977489

Smiles

C1CC2C (C2COC (=O) NCCOCCOCCO) CCC#C1

Molecular Formula

C17H27NO5

Molecular Weight

325.4 g/mol

Controlled

Chemical Information

endo-BCN-PEG2-alcohol

CAS Number	1807501-85-4
PubChem CID	91757921
IUPAC Name	9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
Molecular Formula	C17H27NO5
Molecular Weight	325.4
XLogP	1.4
Topological Polar Surface Area	77
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	23
Formal Charge	0
Complexity	409

SMILES

C1CC2C(C2COC(=O)NCCOCCOCCO)CCC#C1

InChI

InChI=1S/C17H27NO5/c19-8-10-22-12-11-21-9-7-18-17(20)23-13-16-14-5-3-1-2-4-6-15(14)16/h14-16,19H,3-13H2,(H,18,20)

InChIKey

PEXDOIHAKXYTET-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1807501-85-4

CID: 91757921

Formula: C17H27NO5

MW: 325.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	325.4
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	325.18892296
Monoisotopic Mass	325.18892296
Topological Polar Surface Area	77 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes