4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one

C10H17NO2 — CID 135440974

IUPAC4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one
SMILESCC(=O)C(/C=N/CC(C)C)=C(C)O
InChIInChI=1S/C10H17NO2/c1-7(2)5-11-6-10(8(3)12)9(4)13/h6-7,12H,5H2,1-4H3/b10-8?,11-6+
InChIKeyAZSRGNYQUXMHLG-KTOJRTCJSA-N
MW183.25 g/mol
LogP2.13
Rot. Bonds4

About 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one

4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one (PubChem CID 135440974) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one
PubChem CID135440974
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one
SMILESCC(=O)C(/C=N/CC(C)C)=C(C)O
InChIInChI=1S/C10H17NO2/c1-7(2)5-11-6-10(8(3)12)9(4)13/h6-7,12H,5H2,1-4H3/b10-8?,11-6+
InChIKeyAZSRGNYQUXMHLG-KTOJRTCJSA-N
XLogP2.13
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.13
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
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-[[[3-[(2-Acetyl-3-oxobut-1-enyl)amino]-2-[[(2-acetyl-3-oxobut-1-enyl)amino]methyl]-2-methylpropyl]amino]methylidene]pentane-2,4-dione
CID 135452556
3-Ethylaminomethylene-pentane-2,4-dione
CID 135536180
3-(tert-Butylamino-methylene)-pentane-2,4-dione
CID 135537214
3-(Isopropylamino-methylene)-pentane-2,4-dione
CID 135542859
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-(2-methylpropyliminomethyl)pent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one (CID 135440974) is 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one is CC(=O)C(/C=N/CC(C)C)=C(C)O.
What is the InChIKey of 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one?
The InChIKey is AZSRGNYQUXMHLG-KTOJRTCJSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(2)5-11-6-10(8(3)12)9(4)13/h6-7,12H,5H2,1-4H3/b10-8?,11-6+.
What are the key properties of 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one?
4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one has a molecular weight of 183.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpropyliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 135440974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).