(propan-2-ylideneamino) butanoate

C7H13NO2 — CID 14828944

IUPAC(propan-2-ylideneamino) butanoate
SMILESCCCC(=O)ON=C(C)C
InChIInChI=1S/C7H13NO2/c1-4-5-7(9)10-8-6(2)3/h4-5H2,1-3H3
InChIKeySZMOBNUHLFTHBT-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.73
Rot. Bonds3

About (propan-2-ylideneamino) butanoate

(propan-2-ylideneamino) butanoate (PubChem CID 14828944) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (propan-2-ylideneamino) butanoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) butanoate
PubChem CID14828944
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(propan-2-ylideneamino) butanoate
SMILESCCCC(=O)ON=C(C)C
InChIInChI=1S/C7H13NO2/c1-4-5-7(9)10-8-6(2)3/h4-5H2,1-3H3
InChIKeySZMOBNUHLFTHBT-UHFFFAOYSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 (propan-2-ylideneamino) butanoate?
The IUPAC name of (propan-2-ylideneamino) butanoate (CID 14828944) is (propan-2-ylideneamino) butanoate.
What is the SMILES notation for (propan-2-ylideneamino) butanoate?
The canonical SMILES for (propan-2-ylideneamino) butanoate is CCCC(=O)ON=C(C)C.
What is the InChIKey of (propan-2-ylideneamino) butanoate?
The InChIKey is SZMOBNUHLFTHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-5-7(9)10-8-6(2)3/h4-5H2,1-3H3.
What are the key properties of (propan-2-ylideneamino) butanoate?
(propan-2-ylideneamino) butanoate has a molecular weight of 143.19 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) butanoate is sourced from PubChem (CID 14828944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).