3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one

C10H17NO2 — CID 135537214

IUPAC3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/C(C)(C)C)=C(C)O
InChIInChI=1S/C10H17NO2/c1-7(12)9(8(2)13)6-11-10(3,4)5/h6,12H,1-5H3/b9-7?,11-6+
InChIKeyRSWGRAKJAQIIFU-FZZSYBJKSA-N
MW183.25 g/mol
LogP2.28
Rot. Bonds2

About 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one

3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one (PubChem CID 135537214) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one
PubChem CID135537214
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/C(C)(C)C)=C(C)O
InChIInChI=1S/C10H17NO2/c1-7(12)9(8(2)13)6-11-10(3,4)5/h6,12H,1-5H3/b9-7?,11-6+
InChIKeyRSWGRAKJAQIIFU-FZZSYBJKSA-N
XLogP2.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one (CID 135537214) is 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/C(C)(C)C)=C(C)O.
What is the InChIKey of 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one?
The InChIKey is RSWGRAKJAQIIFU-FZZSYBJKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(12)9(8(2)13)6-11-10(3,4)5/h6,12H,1-5H3/b9-7?,11-6+.
What are the key properties of 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one?
3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one has a molecular weight of 183.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyliminomethyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135537214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).