methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate

C12H21NO3 — CID 18370113

IUPACmethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
SMILESCOC(=O)/C(CCCC1CCCCC1)=N/O
InChIInChI=1S/C12H21NO3/c1-16-12(14)11(13-15)9-5-8-10-6-3-2-4-7-10/h10,15H,2-9H2,1H3/b13-11+
InChIKeyPTTJNTCIOVZRAW-ACCUITESSA-N
MW227.30 g/mol
LogP2.74
Rot. Bonds5

About methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate

methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate (PubChem CID 18370113) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate.

Molecular Properties

Compound Namemethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
PubChem CID18370113
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
SMILESCOC(=O)/C(CCCC1CCCCC1)=N/O
InChIInChI=1S/C12H21NO3/c1-16-12(14)11(13-15)9-5-8-10-6-3-2-4-7-10/h10,15H,2-9H2,1H3/b13-11+
InChIKeyPTTJNTCIOVZRAW-ACCUITESSA-N
XLogP2.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate 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

ethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
CID 18370085
benzyl 5-cyclohexyl-2-hydroxyiminopentanoate
CID 73432788
methyl 4-cyclohexyl-2-oxobutanoate
CID 102124215
methyl (E)-6-cyclohexyl-2-methylhex-2-enoate
CID 11790851
5-cyclopentylpentan-2-one
CID 18433881
sodium 7-cyclobutyl-2-hydroxyiminoheptanoate
CID 158856459
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
4-cyclohexyl-N-(1-methoxypropan-2-yl)butanamide
CID 78785346
ethyl 5-cyclohexyl-2-methylidenepentanoate
CID 54419238
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
4-cyclohexylbutanoate;lead(2+)
CID 21118991

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate?
The IUPAC name of methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate (CID 18370113) is methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate.
What is the SMILES notation for methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate?
The canonical SMILES for methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate is COC(=O)/C(CCCC1CCCCC1)=N/O.
What is the InChIKey of methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate?
The InChIKey is PTTJNTCIOVZRAW-ACCUITESSA-N. The full InChI is InChI=1S/C12H21NO3/c1-16-12(14)11(13-15)9-5-8-10-6-3-2-4-7-10/h10,15H,2-9H2,1H3/b13-11+.
What are the key properties of methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate?
methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate has a molecular weight of 227.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate is sourced from PubChem (CID 18370113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).