methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C14H21NO5 — CID 135438939

IUPACmethyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCO/N=C(/C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H21NO5/c1-6-20-15-8(2)10-9(16)7-14(3,4)11(12(10)17)13(18)19-5/h11,17H,6-7H2,1-5H3/b15-8-
InChIKeyRBKUFAAABVXQJS-NVNXTCNLSA-N
MW283.32 g/mol
LogP2.00
Rot. Bonds4

About methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135438939) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID135438939
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCO/N=C(/C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H21NO5/c1-6-20-15-8(2)10-9(16)7-14(3,4)11(12(10)17)13(18)19-5/h11,17H,6-7H2,1-5H3/b15-8-
InChIKeyRBKUFAAABVXQJS-NVNXTCNLSA-N
XLogP2.00
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 135438939) is methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCO/N=C(/C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is RBKUFAAABVXQJS-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-20-15-8(2)10-9(16)7-14(3,4)11(12(10)17)13(18)19-5/h11,17H,6-7H2,1-5H3/b15-8-.
What are the key properties of methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135438939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).