methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate

C12H19NO3 — CID 112548455

IUPACmethyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate
SMILESC#CCCCN1CCOC(CC(=O)OC)C1
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-13-7-8-16-11(10-13)9-12(14)15-2/h1,11H,4-10H2,2H3
InChIKeyJIBONLSMLFUKDL-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate

methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate (PubChem CID 112548455) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate
PubChem CID112548455
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate
SMILESC#CCCCN1CCOC(CC(=O)OC)C1
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-13-7-8-16-11(10-13)9-12(14)15-2/h1,11H,4-10H2,2H3
InChIKeyJIBONLSMLFUKDL-UHFFFAOYSA-N
XLogP0.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate?
The IUPAC name of methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate (CID 112548455) is methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate?
The canonical SMILES for methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate is C#CCCCN1CCOC(CC(=O)OC)C1.
What is the InChIKey of methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate?
The InChIKey is JIBONLSMLFUKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-13-7-8-16-11(10-13)9-12(14)15-2/h1,11H,4-10H2,2H3.
What are the key properties of methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate?
methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate has a molecular weight of 225.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-pent-4-ynylmorpholin-2-yl)acetate is sourced from PubChem (CID 112548455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).