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

C14H21NO4 — CID 136780611

IUPACmethyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
SMILESCCC/N=C/C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H21NO4/c1-5-6-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h8,11,17H,5-7H2,1-4H3/b15-8+/t11-/m1/s1
InChIKeyWXPZYUNXTVXCQQ-OXFWXOROSA-N
MW267.32 g/mol
LogP2.07
Rot. Bonds4

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

methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate (PubChem CID 136780611) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
PubChem CID136780611
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
SMILESCCC/N=C/C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H21NO4/c1-5-6-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h8,11,17H,5-7H2,1-4H3/b15-8+/t11-/m1/s1
InChIKeyWXPZYUNXTVXCQQ-OXFWXOROSA-N
XLogP2.07
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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-[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-(ethoxyiminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136766724
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 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 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 135403330
methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135760265
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070
methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
CID 7335067
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate (CID 136780611) is methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate is CCC/N=C/C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is WXPZYUNXTVXCQQ-OXFWXOROSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-6-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h8,11,17H,5-7H2,1-4H3/b15-8+/t11-/m1/s1.
What are the key properties of methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate?
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136780611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).