3-tert-butyliminopropanal

C7H13NO — CID 54066082

IUPAC3-tert-butyliminopropanal
SMILESCC(C)(C)/N=C/CC=O
InChIInChI=1S/C7H13NO/c1-7(2,3)8-5-4-6-9/h5-6H,4H2,1-3H3/b8-5+
InChIKeyMDBXSLYABFPDLI-VMPITWQZSA-N
MW127.19 g/mol
LogP1.44
Rot. Bonds2

About 3-tert-butyliminopropanal

3-tert-butyliminopropanal (PubChem CID 54066082) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-tert-butyliminopropanal.

Molecular Properties

Compound Name3-tert-butyliminopropanal
PubChem CID54066082
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-tert-butyliminopropanal
SMILESCC(C)(C)/N=C/CC=O
InChIInChI=1S/C7H13NO/c1-7(2,3)8-5-4-6-9/h5-6H,4H2,1-3H3/b8-5+
InChIKeyMDBXSLYABFPDLI-VMPITWQZSA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyliminopropanal?
The IUPAC name of 3-tert-butyliminopropanal (CID 54066082) is 3-tert-butyliminopropanal.
What is the SMILES notation for 3-tert-butyliminopropanal?
The canonical SMILES for 3-tert-butyliminopropanal is CC(C)(C)/N=C/CC=O.
What is the InChIKey of 3-tert-butyliminopropanal?
The InChIKey is MDBXSLYABFPDLI-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,3)8-5-4-6-9/h5-6H,4H2,1-3H3/b8-5+.
What are the key properties of 3-tert-butyliminopropanal?
3-tert-butyliminopropanal has a molecular weight of 127.19 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyliminopropanal is sourced from PubChem (CID 54066082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).