ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate

C17H25NO3 — CID 87854885

IUPACethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate
SMILESCCCCC(/C=N/OCc1ccccc1)CC(=O)OCC
InChIInChI=1S/C17H25NO3/c1-3-5-9-16(12-17(19)20-4-2)13-18-21-14-15-10-7-6-8-11-15/h6-8,10-11,13,16H,3-5,9,12,14H2,1-2H3/b18-13+
InChIKeyAIWXSBGTYRKUHD-QGOAFFKASA-N
MW291.39 g/mol
LogP3.95
Rot. Bonds10

About ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate

ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate (PubChem CID 87854885) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate.

Molecular Properties

Compound Nameethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate
PubChem CID87854885
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate
SMILESCCCCC(/C=N/OCc1ccccc1)CC(=O)OCC
InChIInChI=1S/C17H25NO3/c1-3-5-9-16(12-17(19)20-4-2)13-18-21-14-15-10-7-6-8-11-15/h6-8,10-11,13,16H,3-5,9,12,14H2,1-2H3/b18-13+
InChIKeyAIWXSBGTYRKUHD-QGOAFFKASA-N
XLogP3.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate 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 3-(phenylmethoxyiminomethyl)heptanoate
CID 86614681
ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate
CID 177474730
ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate
CID 25018944
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 2-butylhexanoate
CID 175287311
(1E)-1-phenylmethoxyiminodecan-2-one
CID 15882423
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
CID 154081112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate?
The IUPAC name of ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate (CID 87854885) is ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate.
What is the SMILES notation for ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate?
The canonical SMILES for ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate is CCCCC(/C=N/OCc1ccccc1)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate?
The InChIKey is AIWXSBGTYRKUHD-QGOAFFKASA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-5-9-16(12-17(19)20-4-2)13-18-21-14-15-10-7-6-8-11-15/h6-8,10-11,13,16H,3-5,9,12,14H2,1-2H3/b18-13+.
What are the key properties of ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate?
ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate has a molecular weight of 291.39 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate is sourced from PubChem (CID 87854885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).