dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C14H20O5 — CID 142765234

IUPACdimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(OC)C=CC1(C)CC2
InChIInChI=1S/C14H20O5/c1-13-5-7-14(19-4,8-6-13)10(12(16)18-3)9(13)11(15)17-2/h5,7,9-10H,6,8H2,1-4H3
InChIKeyMSSKOFRUVIESQR-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.32
Rot. Bonds3

About dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 142765234) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID142765234
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(OC)C=CC1(C)CC2
InChIInChI=1S/C14H20O5/c1-13-5-7-14(19-4,8-6-13)10(12(16)18-3)9(13)11(15)17-2/h5,7,9-10H,6,8H2,1-4H3
InChIKeyMSSKOFRUVIESQR-UHFFFAOYSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
methyl (1R,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 21239525
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
1-methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-ol
CID 130128743
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate
CID 90471500
dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124911141
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate
CID 15759617
dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186903

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 142765234) is dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)C2(OC)C=CC1(C)CC2.
What is the InChIKey of dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is MSSKOFRUVIESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-13-5-7-14(19-4,8-6-13)10(12(16)18-3)9(13)11(15)17-2/h5,7,9-10H,6,8H2,1-4H3.
What are the key properties of dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 142765234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).