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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).