methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate

C19H25NO4 — CID 58271858

IUPACmethyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate
SMILESCOC(=O)C(C)CC(=O)C(C)Cc1ccc(/C=N/CC(C)=O)cc1
InChIInChI=1S/C19H25NO4/c1-13(18(22)10-14(2)19(23)24-4)9-16-5-7-17(8-6-16)12-20-11-15(3)21/h5-8,12-14H,9-11H2,1-4H3/b20-12+
InChIKeyPKGFPGLHPPDQPQ-UDWIEESQSA-N
MW331.41 g/mol
LogP2.64
Rot. Bonds9

About methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate

methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate (PubChem CID 58271858) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate
PubChem CID58271858
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate
SMILESCOC(=O)C(C)CC(=O)C(C)Cc1ccc(/C=N/CC(C)=O)cc1
InChIInChI=1S/C19H25NO4/c1-13(18(22)10-14(2)19(23)24-4)9-16-5-7-17(8-6-16)12-20-11-15(3)21/h5-8,12-14H,9-11H2,1-4H3/b20-12+
InChIKeyPKGFPGLHPPDQPQ-UDWIEESQSA-N
XLogP2.64
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate 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

methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate
CID 58271847
(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
CID 58271861
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
CID 115039582
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
CID 58713573
methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate?
The IUPAC name of methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate (CID 58271858) is methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate.
What is the SMILES notation for methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate?
The canonical SMILES for methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate is COC(=O)C(C)CC(=O)C(C)Cc1ccc(/C=N/CC(C)=O)cc1.
What is the InChIKey of methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate?
The InChIKey is PKGFPGLHPPDQPQ-UDWIEESQSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13(18(22)10-14(2)19(23)24-4)9-16-5-7-17(8-6-16)12-20-11-15(3)21/h5-8,12-14H,9-11H2,1-4H3/b20-12+.
What are the key properties of methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate?
methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate has a molecular weight of 331.41 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate is sourced from PubChem (CID 58271858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).