ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate

C14H17NO4 — CID 122521217

IUPACethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESC/C=C\C=C1\C=C(C(=O)OCC)C=C(OC)\C1=N/O
InChIInChI=1S/C14H17NO4/c1-4-6-7-10-8-11(14(16)19-5-2)9-12(18-3)13(10)15-17/h4,6-9,17H,5H2,1-3H3/b6-4-,10-7-,15-13-
InChIKeyADQDXAMFYFPIGS-PNLNCFARSA-N
MW263.29 g/mol
LogP2.35
Rot. Bonds4

About ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate

ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 122521217) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID122521217
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESC/C=C\C=C1\C=C(C(=O)OCC)C=C(OC)\C1=N/O
InChIInChI=1S/C14H17NO4/c1-4-6-7-10-8-11(14(16)19-5-2)9-12(18-3)13(10)15-17/h4,6-9,17H,5H2,1-3H3/b6-4-,10-7-,15-13-
InChIKeyADQDXAMFYFPIGS-PNLNCFARSA-N
XLogP2.35
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756194
Methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
CID 87356054
diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate
CID 118012704
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
2-Ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylic acid
CID 142756192
Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756193

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate (CID 122521217) is ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate is C/C=C\C=C1\C=C(C(=O)OCC)C=C(OC)\C1=N/O.
What is the InChIKey of ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is ADQDXAMFYFPIGS-PNLNCFARSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-6-7-10-8-11(14(16)19-5-2)9-12(18-3)13(10)15-17/h4,6-9,17H,5H2,1-3H3/b6-4-,10-7-,15-13-.
What are the key properties of ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate?
ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 122521217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).