ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate

C13H19NO4 — CID 142756189

IUPACethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OC(C)C)CC(=NOC)C=C1
InChIInChI=1S/C13H19NO4/c1-5-17-13(15)11-7-6-10(14-16-4)8-12(11)18-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyPBUANDKRKJCWEX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.19
Rot. Bonds5

About ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate

ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 142756189) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate
PubChem CID142756189
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OC(C)C)CC(=NOC)C=C1
InChIInChI=1S/C13H19NO4/c1-5-17-13(15)11-7-6-10(14-16-4)8-12(11)18-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyPBUANDKRKJCWEX-UHFFFAOYSA-N
XLogP2.19
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756194
10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate
CID 19018525
[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate
CID 54249063
7-ethoxyimino-3-ethyl-4-hydroxy-8-methyl-6H-chromen-2-one
CID 88250056
ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 122521217
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
3-(1-allyloxyaminopropylidene)-6-ethyl-3,4-dihydro-2H-pyrane-2,4-dione
CID 136230272
3-(1-ethoxyaminopropylidene)-6-ethyl-3,4-dihydro-2H-pyrane-2,4-dione
CID 136230273
4-hydroxy-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136441398
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136469021
Ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756188
Ethyl 2-ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate (CID 142756189) is ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=C(OC(C)C)CC(=NOC)C=C1.
What is the InChIKey of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is PBUANDKRKJCWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-17-13(15)11-7-6-10(14-16-4)8-12(11)18-9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate?
ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 142756189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).