1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate

C14H22O5 — CID 134924838

IUPAC1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCCCC(=O)C(C(=O)OC)CC1
InChIInChI=1S/C14H22O5/c1-3-19-13(16)10-6-4-5-7-12(15)11(9-8-10)14(17)18-2/h10-11H,3-9H2,1-2H3
InChIKeyOVFLYHPSNQKOFB-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.88
Rot. Bonds3

About 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate

1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate (PubChem CID 134924838) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
PubChem CID134924838
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCCCC(=O)C(C(=O)OC)CC1
InChIInChI=1S/C14H22O5/c1-3-19-13(16)10-6-4-5-7-12(15)11(9-8-10)14(17)18-2/h10-11H,3-9H2,1-2H3
InChIKeyOVFLYHPSNQKOFB-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
CID 132565709
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
CID 160859298
CID 160859298
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate (CID 134924838) is 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate is CCOC(=O)C1CCCCC(=O)C(C(=O)OC)CC1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate?
The InChIKey is OVFLYHPSNQKOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-19-13(16)10-6-4-5-7-12(15)11(9-8-10)14(17)18-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate?
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate is sourced from PubChem (CID 134924838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).