2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate

C9H17NO3 — CID 166590827

IUPAC2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate
SMILESCC(C)=NOCCOC(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)9(11)12-5-6-13-10-8(3)4/h7H,5-6H2,1-4H3
InChIKeyGQSQOHPCLQOOOC-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.60
Rot. Bonds5

About 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate

2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate (PubChem CID 166590827) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate
PubChem CID166590827
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate
SMILESCC(C)=NOCCOC(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)9(11)12-5-6-13-10-8(3)4/h7H,5-6H2,1-4H3
InChIKeyGQSQOHPCLQOOOC-UHFFFAOYSA-N
XLogP1.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate?
The IUPAC name of 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate (CID 166590827) is 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate.
What is the SMILES notation for 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate?
The canonical SMILES for 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate is CC(C)=NOCCOC(=O)C(C)C.
What is the InChIKey of 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate?
The InChIKey is GQSQOHPCLQOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)9(11)12-5-6-13-10-8(3)4/h7H,5-6H2,1-4H3.
What are the key properties of 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate?
2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate has a molecular weight of 187.24 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylideneamino)oxyethyl 2-methylpropanoate is sourced from PubChem (CID 166590827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).