(E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide

C13H23NO3 — CID 89159661

IUPAC(E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide
SMILESCC(C)(O)CNC(=O)/C=C/C1(C)CCOCC1
InChIInChI=1S/C13H23NO3/c1-12(2,16)10-14-11(15)4-5-13(3)6-8-17-9-7-13/h4-5,16H,6-10H2,1-3H3,(H,14,15)/b5-4+
InChIKeyXEEZBJNQEYIABU-SNAWJCMRSA-N
MW241.33 g/mol
LogP1.25
Rot. Bonds4

About (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide

(E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide (PubChem CID 89159661) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide
PubChem CID89159661
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide
SMILESCC(C)(O)CNC(=O)/C=C/C1(C)CCOCC1
InChIInChI=1S/C13H23NO3/c1-12(2,16)10-14-11(15)4-5-13(3)6-8-17-9-7-13/h4-5,16H,6-10H2,1-3H3,(H,14,15)/b5-4+
InChIKeyXEEZBJNQEYIABU-SNAWJCMRSA-N
XLogP1.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide (CID 89159661) is (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide is CC(C)(O)CNC(=O)/C=C/C1(C)CCOCC1.
What is the InChIKey of (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide?
The InChIKey is XEEZBJNQEYIABU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2,16)10-14-11(15)4-5-13(3)6-8-17-9-7-13/h4-5,16H,6-10H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide?
(E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide has a molecular weight of 241.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-2-methylpropyl)-3-(4-methyloxan-4-yl)prop-2-enamide is sourced from PubChem (CID 89159661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).