2-propanimidoyloxyethyl propanoate

C8H15NO3 — CID 163766631

IUPAC2-propanimidoyloxyethyl propanoate
SMILES[H]/N=C(\CC)OCCOC(=O)CC
InChIInChI=1S/C8H15NO3/c1-3-7(9)11-5-6-12-8(10)4-2/h9H,3-6H2,1-2H3/b9-7+
InChIKeyMCVPZNVBWGZLQF-VQHVLOKHSA-N
MW173.21 g/mol
LogP1.34
Rot. Bonds5

About 2-propanimidoyloxyethyl propanoate

2-propanimidoyloxyethyl propanoate (PubChem CID 163766631) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-propanimidoyloxyethyl propanoate.

Molecular Properties

Compound Name2-propanimidoyloxyethyl propanoate
PubChem CID163766631
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-propanimidoyloxyethyl propanoate
SMILES[H]/N=C(\CC)OCCOC(=O)CC
InChIInChI=1S/C8H15NO3/c1-3-7(9)11-5-6-12-8(10)4-2/h9H,3-6H2,1-2H3/b9-7+
InChIKeyMCVPZNVBWGZLQF-VQHVLOKHSA-N
XLogP1.34
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propanimidoyloxyethyl propanoate?
The IUPAC name of 2-propanimidoyloxyethyl propanoate (CID 163766631) is 2-propanimidoyloxyethyl propanoate.
What is the SMILES notation for 2-propanimidoyloxyethyl propanoate?
The canonical SMILES for 2-propanimidoyloxyethyl propanoate is [H]/N=C(\CC)OCCOC(=O)CC.
What is the InChIKey of 2-propanimidoyloxyethyl propanoate?
The InChIKey is MCVPZNVBWGZLQF-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-7(9)11-5-6-12-8(10)4-2/h9H,3-6H2,1-2H3/b9-7+.
What are the key properties of 2-propanimidoyloxyethyl propanoate?
2-propanimidoyloxyethyl propanoate has a molecular weight of 173.21 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanimidoyloxyethyl propanoate is sourced from PubChem (CID 163766631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).