2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal

C8H15NO4 — CID 22435997

IUPAC2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal
SMILESCC(C)C(NO)C(=O)CC(O)C=O
InChIInChI=1S/C8H15NO4/c1-5(2)8(9-13)7(12)3-6(11)4-10/h4-6,8-9,11,13H,3H2,1-2H3
InChIKeyMKKSDVDKQISHCY-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.49
Rot. Bonds6

About 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal

2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal (PubChem CID 22435997) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal.

Molecular Properties

Compound Name2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal
PubChem CID22435997
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal
SMILESCC(C)C(NO)C(=O)CC(O)C=O
InChIInChI=1S/C8H15NO4/c1-5(2)8(9-13)7(12)3-6(11)4-10/h4-6,8-9,11,13H,3H2,1-2H3
InChIKeyMKKSDVDKQISHCY-UHFFFAOYSA-N
XLogP-0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2,5-dioxopentanoic acid
CID 163405135
2-(3-oxobutanoyl)propanedial
CID 57284293
2,4-dihydroxypentanal;3-oxobutanoic acid
CID 170430094
N-[(3S)-2-methyl-4-oxohexan-3-yl]acetamide
CID 89131708
(2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid
CID 126677548
2-hydroxy(1,2,3-13C3)propanal
CID 169442815
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962
(3S)-3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[1-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 134602775
(E)-5-hydroxy-2,3-dimethylhex-2-enal
CID 87291673
4-methyl-3,5-dioxopentanoic acid
CID 57040126
6-methyl-3-propan-2-ylheptane-2,5-dione
CID 90730918
(2S)-3-fluoro-2-hydroxypropanal
CID 130737258

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal?
The IUPAC name of 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal (CID 22435997) is 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal.
What is the SMILES notation for 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal?
The canonical SMILES for 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal is CC(C)C(NO)C(=O)CC(O)C=O.
What is the InChIKey of 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal?
The InChIKey is MKKSDVDKQISHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)8(9-13)7(12)3-6(11)4-10/h4-6,8-9,11,13H,3H2,1-2H3.
What are the key properties of 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal?
2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal has a molecular weight of 189.21 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(hydroxyamino)-6-methyl-4-oxoheptanal is sourced from PubChem (CID 22435997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).