4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one

C13H22N2O3 — CID 91071981

IUPAC4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/CC(O)C/N=C(\C)CC(C)=O
InChIInChI=1S/C13H22N2O3/c1-9(5-11(3)16)14-7-13(18)8-15-10(2)6-12(4)17/h13,18H,5-8H2,1-4H3/b14-9+,15-10+
InChIKeyAPDDLNXFTTYDEK-AOEKMSOUSA-N
MW254.33 g/mol
LogP1.23
Rot. Bonds8

About 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one

4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one (PubChem CID 91071981) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one
PubChem CID91071981
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/CC(O)C/N=C(\C)CC(C)=O
InChIInChI=1S/C13H22N2O3/c1-9(5-11(3)16)14-7-13(18)8-15-10(2)6-12(4)17/h13,18H,5-8H2,1-4H3/b14-9+,15-10+
InChIKeyAPDDLNXFTTYDEK-AOEKMSOUSA-N
XLogP1.23
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Pentanone, 4-[(2-hydroxyethyl)imino]-
CID 12089745
4-(1-Hydroxyethylimino)pentan-2-one
CID 53811479
(4E)-4-[(2-Hydroxypropyl)imino]pentan-2-one
CID 71357649
4-(1-Hydroxypropylimino)pentan-2-one
CID 131228578
5-(2-Hydroxyethylimino)heptan-3-one
CID 139343060
4-(1-Hydroxybutan-2-ylimino)pentan-2-one
CID 139343080
3-Ethyl-4-(2-hydroxyethylimino)pentan-2-one
CID 139752199
5-(1-Hydroxyethylimino)heptan-3-one
CID 173815352
4-[(2R)-2-hydroxypropyl]iminopentan-2-one
CID 100989127
4-[(2S)-2-hydroxypropyl]iminopentan-2-one
CID 101171162
3-(2-Hydroxypropylimino)butan-2-one
CID 130846653
(4E)-4-(1-hydroxyethylimino)pentan-2-one
CID 133628310

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one?
The IUPAC name of 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one (CID 91071981) is 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one?
The canonical SMILES for 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one is CC(=O)C/C(C)=N/CC(O)C/N=C(\C)CC(C)=O.
What is the InChIKey of 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one?
The InChIKey is APDDLNXFTTYDEK-AOEKMSOUSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(5-11(3)16)14-7-13(18)8-15-10(2)6-12(4)17/h13,18H,5-8H2,1-4H3/b14-9+,15-10+.
What are the key properties of 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one?
4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one is sourced from PubChem (CID 91071981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).