5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one

C8H13NO3 — CID 117009538

IUPAC5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one
SMILESC=CCN1C(=O)COCC1CO
InChIInChI=1S/C8H13NO3/c1-2-3-9-7(4-10)5-12-6-8(9)11/h2,7,10H,1,3-6H2
InChIKeyPCVLJXQVRGXDBW-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.61
Rot. Bonds3

About 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one

5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one (PubChem CID 117009538) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one
PubChem CID117009538
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one
SMILESC=CCN1C(=O)COCC1CO
InChIInChI=1S/C8H13NO3/c1-2-3-9-7(4-10)5-12-6-8(9)11/h2,7,10H,1,3-6H2
InChIKeyPCVLJXQVRGXDBW-UHFFFAOYSA-N
XLogP-0.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one?
The IUPAC name of 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one (CID 117009538) is 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one?
The canonical SMILES for 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one is C=CCN1C(=O)COCC1CO.
What is the InChIKey of 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one?
The InChIKey is PCVLJXQVRGXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-9-7(4-10)5-12-6-8(9)11/h2,7,10H,1,3-6H2.
What are the key properties of 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one?
5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 117009538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).