ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate

C16H27NO4 — CID 154041574

IUPACethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N\O[C@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)=O
InChIInChI=1S/C16H27NO4/c1-6-20-16(19)15(12(5)18)17-21-14-9-11(4)7-8-13(14)10(2)3/h10-11,13-14H,6-9H2,1-5H3/b17-15-/t11-,13+,14+/m1/s1
InChIKeyAGYLOOQWTFUODA-WLNVAGRJSA-N
MW297.40 g/mol
LogP2.97
Rot. Bonds6

About ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate

ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate (PubChem CID 154041574) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
PubChem CID154041574
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nameethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N\O[C@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)=O
InChIInChI=1S/C16H27NO4/c1-6-20-16(19)15(12(5)18)17-21-14-9-11(4)7-8-13(14)10(2)3/h10-11,13-14H,6-9H2,1-5H3/b17-15-/t11-,13+,14+/m1/s1
InChIKeyAGYLOOQWTFUODA-WLNVAGRJSA-N
XLogP2.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate with MolForge

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Related Compounds

ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 57251296
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
CID 86742862
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823
ethyl (2R)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxypropanoate
CID 11023446
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 157353016
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate (CID 154041574) is ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate is CCOC(=O)/C(=N\O[C@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate?
The InChIKey is AGYLOOQWTFUODA-WLNVAGRJSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-20-16(19)15(12(5)18)17-21-14-9-11(4)7-8-13(14)10(2)3/h10-11,13-14H,6-9H2,1-5H3/b17-15-/t11-,13+,14+/m1/s1.
What are the key properties of ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate?
ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate has a molecular weight of 297.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate is sourced from PubChem (CID 154041574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).