methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C17H27NO4 — CID 136782857

IUPACmethyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCC/N=C/C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C17H27NO4/c1-5-6-7-8-9-18-11-12-13(19)10-17(2,3)14(15(12)20)16(21)22-4/h11,14,20H,5-10H2,1-4H3/b18-11+/t14-/m0/s1
InChIKeyYOBKMPCZUJLCDO-BGARDKSCSA-N
MW309.41 g/mol
LogP3.24
Rot. Bonds7

About methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 136782857) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID136782857
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCC/N=C/C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C17H27NO4/c1-5-6-7-8-9-18-11-12-13(19)10-17(2,3)14(15(12)20)16(21)22-4/h11,14,20H,5-10H2,1-4H3/b18-11+/t14-/m0/s1
InChIKeyYOBKMPCZUJLCDO-BGARDKSCSA-N
XLogP3.24
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-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 (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611
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 (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991
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 (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136719835
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 136782857) is methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCCCCC/N=C/C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YOBKMPCZUJLCDO-BGARDKSCSA-N. The full InChI is InChI=1S/C17H27NO4/c1-5-6-7-8-9-18-11-12-13(19)10-17(2,3)14(15(12)20)16(21)22-4/h11,14,20H,5-10H2,1-4H3/b18-11+/t14-/m0/s1.
What are the key properties of methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136782857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).