methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate

C28H49NO4 — CID 136719835

IUPACmethyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
SMILES[H]/N=C(\CCCCCCCCCCCCCCCCC)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29)24-23(30)21-28(2,3)25(26(24)31)27(32)33-4/h25,29,31H,5-21H2,1-4H3/b29-22+/t25-/m1/s1
InChIKeyKHDZOSRZJKSPHU-DCDPTZQDSA-N
MW463.70 g/mol
LogP7.87
Rot. Bonds18

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

methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 136719835) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID136719835
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Namemethyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
SMILES[H]/N=C(\CCCCCCCCCCCCCCCCC)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29)24-23(30)21-28(2,3)25(26(24)31)27(32)33-4/h25,29,31H,5-21H2,1-4H3/b29-22+/t25-/m1/s1
InChIKeyKHDZOSRZJKSPHU-DCDPTZQDSA-N
XLogP7.87
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 57.87
H-Bond Donors ≤ 52
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 3-ethanimidoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135441070
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl (1S)-3-[C-butyl-N-(2-hydroxyethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136828965
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 98133884
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857
2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
CID 136696914
methyl (1R)-3-(N-ethoxy-C-ethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135909127
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate (CID 136719835) is methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate is [H]/N=C(\CCCCCCCCCCCCCCCCC)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-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is KHDZOSRZJKSPHU-DCDPTZQDSA-N. The full InChI is InChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29)24-23(30)21-28(2,3)25(26(24)31)27(32)33-4/h25,29,31H,5-21H2,1-4H3/b29-22+/t25-/m1/s1.
What are the key properties of methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 463.70 g/mol, XLogP of 7.87, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136719835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).