methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate

C18H27NO5 — CID 40535001

IUPACmethyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
SMILESC=CCO/N=C(/CCC)C1=C(OC)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C18H27NO5/c1-7-9-12(19-24-10-8-2)14-13(22-5)11-18(3,4)15(16(14)20)17(21)23-6/h8,15H,2,7,9-11H2,1,3-6H3/b19-12-/t15-/m1/s1
InChIKeyRMIGVJASGYIICQ-VUFYJBQKSA-N
MW337.42 g/mol
LogP3.03
Rot. Bonds8

About methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate

methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 40535001) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
PubChem CID40535001
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namemethyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
SMILESC=CCO/N=C(/CCC)C1=C(OC)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C18H27NO5/c1-7-9-12(19-24-10-8-2)14-13(22-5)11-18(3,4)15(16(14)20)17(21)23-6/h8,15H,2,7,9-11H2,1,3-6H3/b19-12-/t15-/m1/s1
InChIKeyRMIGVJASGYIICQ-VUFYJBQKSA-N
XLogP3.03
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 2,2-dimethyl-4,6-dioxo-5-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1-carboxylate
CID 2834777
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile
CID 173352015
[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate
CID 54354696
methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 788395
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 40535006
2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
CID 136696914
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl (1R)-3-(N-ethoxy-C-ethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135909127
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate (CID 40535001) is methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate is C=CCO/N=C(/CCC)C1=C(OC)CC(C)(C)[C@@H](C(=O)OC)C1=O.
What is the InChIKey of methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is RMIGVJASGYIICQ-VUFYJBQKSA-N. The full InChI is InChI=1S/C18H27NO5/c1-7-9-12(19-24-10-8-2)14-13(22-5)11-18(3,4)15(16(14)20)17(21)23-6/h8,15H,2,7,9-11H2,1,3-6H3/b19-12-/t15-/m1/s1.
What are the key properties of methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate?
methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 40535001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).