diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

C17H24O6 — CID 101200577

IUPACdiethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC(COC(C)=O)=C1C
InChIInChI=1S/C17H24O6/c1-6-21-15(19)17(16(20)22-7-2)8-11(3)12(4)14(9-17)10-23-13(5)18/h3,6-10H2,1-2,4-5H3
InChIKeyUZFVACCRZOZMQP-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.33
Rot. Bonds6

About diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 101200577) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID101200577
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC(COC(C)=O)=C1C
InChIInChI=1S/C17H24O6/c1-6-21-15(19)17(16(20)22-7-2)8-11(3)12(4)14(9-17)10-23-13(5)18/h3,6-10H2,1-2,4-5H3
InChIKeyUZFVACCRZOZMQP-UHFFFAOYSA-N
XLogP2.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
Diethyl 3-(acetyloxymethyl)-4-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 101200576
dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
CID 134982475
Dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
CID 134982627
3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate
CID 10315075
dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 10516713
Dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate
CID 10516992
dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 10565562
triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate
CID 102341070
Diethyl 3-(diethoxymethyl)cyclohex-3-ene-1,1-dicarboxylate
CID 85767955
diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate
CID 10572614

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (CID 101200577) is diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC(COC(C)=O)=C1C.
What is the InChIKey of diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is UZFVACCRZOZMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-6-21-15(19)17(16(20)22-7-2)8-11(3)12(4)14(9-17)10-23-13(5)18/h3,6-10H2,1-2,4-5H3.
What are the key properties of diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101200577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).