2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile

C16H23NO6 — CID 159846349

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCO.C=CC#N
InChIInChI=1S/C7H10O3.C6H10O3.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-5(2)6(8)9-4-3-7;1-2-3-4/h6H,1,3-4H2,2H3;7H,1,3-4H2,2H3;2H,1H2
InChIKeyNPIWNIIIGYHPOZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.30
Rot. Bonds6

About 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile

2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile (PubChem CID 159846349) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
PubChem CID159846349
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCO.C=CC#N
InChIInChI=1S/C7H10O3.C6H10O3.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-5(2)6(8)9-4-3-7;1-2-3-4/h6H,1,3-4H2,2H3;7H,1,3-4H2,2H3;2H,1H2
InChIKeyNPIWNIIIGYHPOZ-UHFFFAOYSA-N
XLogP1.30
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethanol
CID 131732609
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158465618
N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 170852424
4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 121482236
3-hydroxypropyl 2-methylprop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174621798

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile (CID 159846349) is 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile is C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCO.C=CC#N.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The InChIKey is NPIWNIIIGYHPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H10O3.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-5(2)6(8)9-4-3-7;1-2-3-4/h6H,1,3-4H2,2H3;7H,1,3-4H2,2H3;2H,1H2.
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile has a molecular weight of 325.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile is sourced from PubChem (CID 159846349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).