N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide

C11H17NO4 — CID 69291595

IUPACN-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide
SMILESC=CCC1(C(=O)NC/C=C/O)OCCCO1
InChIInChI=1S/C11H17NO4/c1-2-5-11(15-8-4-9-16-11)10(14)12-6-3-7-13/h2-3,7,13H,1,4-6,8-9H2,(H,12,14)/b7-3+
InChIKeyWHQAOILATXXYCR-XVNBXDOJSA-N
MW227.26 g/mol
LogP0.88
Rot. Bonds5

About N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide

N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide (PubChem CID 69291595) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide
PubChem CID69291595
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC NameN-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide
SMILESC=CCC1(C(=O)NC/C=C/O)OCCCO1
InChIInChI=1S/C11H17NO4/c1-2-5-11(15-8-4-9-16-11)10(14)12-6-3-7-13/h2-3,7,13H,1,4-6,8-9H2,(H,12,14)/b7-3+
InChIKeyWHQAOILATXXYCR-XVNBXDOJSA-N
XLogP0.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide?
The IUPAC name of N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide (CID 69291595) is N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide.
What is the SMILES notation for N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide?
The canonical SMILES for N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide is C=CCC1(C(=O)NC/C=C/O)OCCCO1.
What is the InChIKey of N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide?
The InChIKey is WHQAOILATXXYCR-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-5-11(15-8-4-9-16-11)10(14)12-6-3-7-13/h2-3,7,13H,1,4-6,8-9H2,(H,12,14)/b7-3+.
What are the key properties of N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide?
N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide has a molecular weight of 227.26 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-hydroxyprop-2-enyl]-2-prop-2-enyl-1,3-dioxane-2-carboxamide is sourced from PubChem (CID 69291595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).