ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate

C14H20O5 — CID 10563821

IUPACethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC(COC(C)=O)=CC1=O
InChIInChI=1S/C14H20O5/c1-4-18-13(17)14(3)7-5-6-11(8-12(14)16)9-19-10(2)15/h8H,4-7,9H2,1-3H3
InChIKeyTZQHADXSOFEHSU-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds4

About ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate

ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate (PubChem CID 10563821) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate
PubChem CID10563821
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC(COC(C)=O)=CC1=O
InChIInChI=1S/C14H20O5/c1-4-18-13(17)14(3)7-5-6-11(8-12(14)16)9-19-10(2)15/h8H,4-7,9H2,1-3H3
InChIKeyTZQHADXSOFEHSU-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate 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 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate
CID 142345830
ethyl (1R,2E)-2-hydroxyimino-1-methylcyclohexane-1-carboxylate
CID 45089497
ethyl (1S,2Z)-2-methoxyimino-1-methylcyclohexane-1-carboxylate
CID 125476524
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
CID 139990043
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate (CID 10563821) is ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate is CCOC(=O)C1(C)CCCC(COC(C)=O)=CC1=O.
What is the InChIKey of ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate?
The InChIKey is TZQHADXSOFEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-18-13(17)14(3)7-5-6-11(8-12(14)16)9-19-10(2)15/h8H,4-7,9H2,1-3H3.
What are the key properties of ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate?
ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 10563821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).