methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C16H25NO5 — CID 150729161

IUPACmethyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC(=NOCC)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C16H25NO5/c1-6-8-10(17-22-7-2)12-11(18)9-16(3,4)13(14(12)19)15(20)21-5/h13,19H,6-9H2,1-5H3
InChIKeyOEDMKJNZPNQOEF-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.78
Rot. Bonds6

About methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 150729161) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID150729161
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC(=NOCC)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C16H25NO5/c1-6-8-10(17-22-7-2)12-11(18)9-16(3,4)13(14(12)19)15(20)21-5/h13,19H,6-9H2,1-5H3
InChIKeyOEDMKJNZPNQOEF-UHFFFAOYSA-N
XLogP2.78
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl (1R)-3-(N-ethoxy-C-ethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135909127
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
CID 136696914
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427
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 (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070
methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136719835
methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
CID 40535001
methyl (1S)-3-(ethoxyiminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136766724
methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135459022

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 150729161) is methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCCC(=NOCC)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is OEDMKJNZPNQOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-6-8-10(17-22-7-2)12-11(18)9-16(3,4)13(14(12)19)15(20)21-5/h13,19H,6-9H2,1-5H3.
What are the key properties of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 150729161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).