Ethyl 3-hydroxy-4-iodobutanoate

CAT: 0926-JGA61488-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-JGA61488-01Size:250 mg

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CAS Number

159614-88-7

MDL Number

MFCD24524539

Smiles

CCOC (=O) CC (CI) O

Molecular Formula

C6H11O3I

Molecular Weight

258.05 g/mol

Controlled

Chemical Information

Ethyl 3-hydroxy-4-iodobutanoate

CAS Number	159614-88-7
PubChem CID	9813802
IUPAC Name	ethyl 3-hydroxy-4-iodobutanoate
Molecular Formula	C6H11IO3
Molecular Weight	258.05
XLogP	0.9
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	10
Formal Charge	0
Complexity	105

SMILES

CCOC(=O)CC(CI)O

InChI

InChI=1S/C6H11IO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3

InChIKey

SMWBHOKQXGBYJN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 159614-88-7

CID: 9813802

Formula: C6H11IO3

MW: 258.05

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	258.05
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	257.97529
Monoisotopic Mass	257.97529
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	105
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

Catalog	Name
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Catalog	Name
OR302280	Ethyl 3-hydroxy-4-iodobutanoate
OR1013204-01	Ethyl 4-Iodobutanoate
PC400559	Ethyl 3-fluoro-4-iodobutanoate
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OR1099669	Ethyl 3-hydroxy-4-methylpentanoate
OR957711	Ethyl 3-hydroxy-4-methoxybenzoate
sc-269120	Ethyl 4-hydroxy-3-methoxybenzoate
OR88020-01	Ethyl 4-hydroxy-3-oxobutanoate
OR24814-01	Ethyl 4-hydroxy-3-methoxycinnamate