methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate

C14H19NO5 — CID 135441065

IUPACmethyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate
SMILESC=CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H19NO5/c1-5-6-20-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h5,8,11,17H,1,6-7H2,2-4H3/b15-8+
InChIKeyRSSCJKWRXIKDNE-OVCLIPMQSA-N
MW281.31 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate

methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate (PubChem CID 135441065) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate
PubChem CID135441065
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate
SMILESC=CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H19NO5/c1-5-6-20-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h5,8,11,17H,1,6-7H2,2-4H3/b15-8+
InChIKeyRSSCJKWRXIKDNE-OVCLIPMQSA-N
XLogP1.78
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate (CID 135441065) is methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate is C=CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is RSSCJKWRXIKDNE-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H19NO5/c1-5-6-20-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h5,8,11,17H,1,6-7H2,2-4H3/b15-8+.
What are the key properties of methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate?
methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-prop-2-enoxyiminomethyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135441065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).