4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one

C9H15NO2 — CID 135542859

IUPAC4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one
SMILESCC(=O)C(/C=N/C(C)C)=C(C)O
InChIInChI=1S/C9H15NO2/c1-6(2)10-5-9(7(3)11)8(4)12/h5-6,11H,1-4H3/b9-7?,10-5+
InChIKeyNWWULJYZPKVSBK-XVEGYVLCSA-N
MW169.22 g/mol
LogP1.89
Rot. Bonds3

About 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one

4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one (PubChem CID 135542859) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one
PubChem CID135542859
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one
SMILESCC(=O)C(/C=N/C(C)C)=C(C)O
InChIInChI=1S/C9H15NO2/c1-6(2)10-5-9(7(3)11)8(4)12/h5-6,11H,1-4H3/b9-7?,10-5+
InChIKeyNWWULJYZPKVSBK-XVEGYVLCSA-N
XLogP1.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.89
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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Related Compounds

3-[(Methylamino)methylidene]pentane-2,4-dione
CID 135468272
3-Cyclohexylaminomethylene-pentane-2,4-dione
CID 135543300
5,5-Difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
CID 162541241
3-Methylaminomethylene-pentane-2,4-dione
CID 135524364
3-(Aminomethylidene)pentane-2,4-dione
CID 135535724
Ckcvjcbjriyydz-uhfffaoysa-
CID 136142389
N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide
CID 135477874
3-(Isobutylamino-methylene)-pentane-2,4-dione
CID 135440974
3-Ethylaminomethylene-pentane-2,4-dione
CID 135536180
3-(tert-Butylamino-methylene)-pentane-2,4-dione
CID 135537214
3-(Aminomethylene)pentane-2,4-dione
CID 135408527
3-[2-[(2-Acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one
CID 135451575

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one (CID 135542859) is 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one is CC(=O)C(/C=N/C(C)C)=C(C)O.
What is the InChIKey of 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one?
The InChIKey is NWWULJYZPKVSBK-XVEGYVLCSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)10-5-9(7(3)11)8(4)12/h5-6,11H,1-4H3/b9-7?,10-5+.
What are the key properties of 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one?
4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(propan-2-yliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 135542859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).