ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate

C12H21NO3 — CID 11770193

IUPACethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C)C/C=N\O
InChIInChI=1S/C12H21NO3/c1-4-16-12(14)11(3)7-5-6-10(2)8-9-13-15/h7,9-10,15H,4-6,8H2,1-3H3/b11-7+,13-9-/t10-/m1/s1
InChIKeyMEMXCSLOQGPFOI-FSFAZJRJSA-N
MW227.30 g/mol
LogP2.76
Rot. Bonds7

About ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate

ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate (PubChem CID 11770193) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate
PubChem CID11770193
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C)C/C=N\O
InChIInChI=1S/C12H21NO3/c1-4-16-12(14)11(3)7-5-6-10(2)8-9-13-15/h7,9-10,15H,4-6,8H2,1-3H3/b11-7+,13-9-/t10-/m1/s1
InChIKeyMEMXCSLOQGPFOI-FSFAZJRJSA-N
XLogP2.76
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate
CID 125476009
ethyl (E)-7-iodo-2-methyldodec-2-enoate
CID 10666559
ethyl (E)-2-methylpent-2-enoate
CID 6436311
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methylhept-2-enoate
CID 11580515
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
CID 90724731
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
CID 10035972
diethyl 2-methylpent-2-enedioate
CID 592902
ethyl (2E,4E)-3,4,8,12-tetramethyltrideca-2,4-dienoate
CID 21437612

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate?
The IUPAC name of ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate (CID 11770193) is ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate?
The canonical SMILES for ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate is CCOC(=O)/C(C)=C/CC[C@@H](C)C/C=N\O.
What is the InChIKey of ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate?
The InChIKey is MEMXCSLOQGPFOI-FSFAZJRJSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-16-12(14)11(3)7-5-6-10(2)8-9-13-15/h7,9-10,15H,4-6,8H2,1-3H3/b11-7+,13-9-/t10-/m1/s1.
What are the key properties of ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate?
ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate is sourced from PubChem (CID 11770193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).