methyl 3-(3-pyridin-4-ylpropoxy)propanoate

C12H17NO3 — CID 29006354

IUPACmethyl 3-(3-pyridin-4-ylpropoxy)propanoate
SMILESCOC(=O)CCOCCCc1ccncc1
InChIInChI=1S/C12H17NO3/c1-15-12(14)6-10-16-9-2-3-11-4-7-13-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyMSJWMGXTNGAVHX-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.59
Rot. Bonds7

About methyl 3-(3-pyridin-4-ylpropoxy)propanoate

methyl 3-(3-pyridin-4-ylpropoxy)propanoate (PubChem CID 29006354) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-(3-pyridin-4-ylpropoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-pyridin-4-ylpropoxy)propanoate
PubChem CID29006354
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-(3-pyridin-4-ylpropoxy)propanoate
SMILESCOC(=O)CCOCCCc1ccncc1
InChIInChI=1S/C12H17NO3/c1-15-12(14)6-10-16-9-2-3-11-4-7-13-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyMSJWMGXTNGAVHX-UHFFFAOYSA-N
XLogP1.59
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-pyridin-4-ylpropoxy)propanoate?
The IUPAC name of methyl 3-(3-pyridin-4-ylpropoxy)propanoate (CID 29006354) is methyl 3-(3-pyridin-4-ylpropoxy)propanoate.
What is the SMILES notation for methyl 3-(3-pyridin-4-ylpropoxy)propanoate?
The canonical SMILES for methyl 3-(3-pyridin-4-ylpropoxy)propanoate is COC(=O)CCOCCCc1ccncc1.
What is the InChIKey of methyl 3-(3-pyridin-4-ylpropoxy)propanoate?
The InChIKey is MSJWMGXTNGAVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-15-12(14)6-10-16-9-2-3-11-4-7-13-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3.
What are the key properties of methyl 3-(3-pyridin-4-ylpropoxy)propanoate?
methyl 3-(3-pyridin-4-ylpropoxy)propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-pyridin-4-ylpropoxy)propanoate is sourced from PubChem (CID 29006354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).