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

C15H20O6 — CID 11208677

IUPACdimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC(COC(C)=O)=C1C
InChIInChI=1S/C15H20O6/c1-9-6-15(13(17)19-4,14(18)20-5)7-12(10(9)2)8-21-11(3)16/h1,6-8H2,2-5H3
InChIKeyQENMSUXMIBAWET-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.55
Rot. Bonds4

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

dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 11208677) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID11208677
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC(COC(C)=O)=C1C
InChIInChI=1S/C15H20O6/c1-9-6-15(13(17)19-4,14(18)20-5)7-12(10(9)2)8-21-11(3)16/h1,6-8H2,2-5H3
InChIKeyQENMSUXMIBAWET-UHFFFAOYSA-N
XLogP1.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.55
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-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
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
Diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 101200577
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
Dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate
CID 162402874
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
dimethyl (3Z)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 21587833

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (CID 11208677) is dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC(COC(C)=O)=C1C.
What is the InChIKey of dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is QENMSUXMIBAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-9-6-15(13(17)19-4,14(18)20-5)7-12(10(9)2)8-21-11(3)16/h1,6-8H2,2-5H3.
What are the key properties of dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11208677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).