methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate

C17H19NO4 — CID 135403330

IUPACmethyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=C(/C=N/c2ccccc2)C(=O)CC1(C)C
InChIInChI=1S/C17H19NO4/c1-17(2)9-13(19)12(15(20)14(17)16(21)22-3)10-18-11-7-5-4-6-8-11/h4-8,10,14,20H,9H2,1-3H3/b18-10+
InChIKeyAQAVJHNGHXKPGN-VCHYOVAHSA-N
MW301.34 g/mol
LogP2.99
Rot. Bonds3

About methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate

methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate (PubChem CID 135403330) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate
PubChem CID135403330
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=C(/C=N/c2ccccc2)C(=O)CC1(C)C
InChIInChI=1S/C17H19NO4/c1-17(2)9-13(19)12(15(20)14(17)16(21)22-3)10-18-11-7-5-4-6-8-11/h4-8,10,14,20H,9H2,1-3H3/b18-10+
InChIKeyAQAVJHNGHXKPGN-VCHYOVAHSA-N
XLogP2.99
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

methyl 2-hydroxy-3-[[4-[(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135406228
methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135760265
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611
methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136815668
methyl (1S)-3-(butyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136780612
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857
methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136680034
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427
methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135459022
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl 3-ethanimidoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135441070
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate (CID 135403330) is methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate is COC(=O)C1C(O)=C(/C=N/c2ccccc2)C(=O)CC1(C)C.
What is the InChIKey of methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is AQAVJHNGHXKPGN-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2)9-13(19)12(15(20)14(17)16(21)22-3)10-18-11-7-5-4-6-8-11/h4-8,10,14,20H,9H2,1-3H3/b18-10+.
What are the key properties of methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate?
methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135403330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).