[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate

C9H13NO4 — CID 15685476

IUPAC[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COCCC#N
InChIInChI=1S/C9H13NO4/c1-2-9(12)14-7-8(11)6-13-5-3-4-10/h2,8,11H,1,3,5-7H2
InChIKeyCXCDDBMEGQBIII-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.01
Rot. Bonds7

About [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate

[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate (PubChem CID 15685476) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
PubChem CID15685476
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COCCC#N
InChIInChI=1S/C9H13NO4/c1-2-9(12)14-7-8(11)6-13-5-3-4-10/h2,8,11H,1,3,5-7H2
InChIKeyCXCDDBMEGQBIII-UHFFFAOYSA-N
XLogP0.01
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
CID 22604997
[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl] prop-2-enoate;methane
CID 158252465
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
[2-hydroxy-3-[6-(oxiran-2-ylmethoxy)hexoxy]propyl] prop-2-enoate
CID 154601558

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate (CID 15685476) is [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)COCCC#N.
What is the InChIKey of [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate?
The InChIKey is CXCDDBMEGQBIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-9(12)14-7-8(11)6-13-5-3-4-10/h2,8,11H,1,3,5-7H2.
What are the key properties of [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate?
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate has a molecular weight of 199.21 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 15685476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).