methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate

C18H24O5 — CID 67562755

IUPACmethyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate
SMILESCCOC1(OC)CC(Cc2ccccc2)C(=O)C(C(=O)OC)C1
InChIInChI=1S/C18H24O5/c1-4-23-18(22-3)11-14(10-13-8-6-5-7-9-13)16(19)15(12-18)17(20)21-2/h5-9,14-15H,4,10-12H2,1-3H3
InChIKeyNLDYICNVTGYJPE-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.38
Rot. Bonds6

About methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate

methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate (PubChem CID 67562755) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate
PubChem CID67562755
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Namemethyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate
SMILESCCOC1(OC)CC(Cc2ccccc2)C(=O)C(C(=O)OC)C1
InChIInChI=1S/C18H24O5/c1-4-23-18(22-3)11-14(10-13-8-6-5-7-9-13)16(19)15(12-18)17(20)21-2/h5-9,14-15H,4,10-12H2,1-3H3
InChIKeyNLDYICNVTGYJPE-UHFFFAOYSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate (CID 67562755) is methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate is CCOC1(OC)CC(Cc2ccccc2)C(=O)C(C(=O)OC)C1.
What is the InChIKey of methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate?
The InChIKey is NLDYICNVTGYJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-23-18(22-3)11-14(10-13-8-6-5-7-9-13)16(19)15(12-18)17(20)21-2/h5-9,14-15H,4,10-12H2,1-3H3.
What are the key properties of methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate?
methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate has a molecular weight of 320.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 67562755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).