dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C15H20O4 — CID 11108211

IUPACdimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CCC=CC2C1
InChIInChI=1S/C15H20O4/c1-10-6-4-5-7-11-8-15(9-12(10)11,13(16)18-2)14(17)19-3/h5,7,11H,4,6,8-9H2,1-3H3
InChIKeyGOIQYOIRIIAQIZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.40
Rot. Bonds2

About dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 11108211) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID11108211
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CCC=CC2C1
InChIInChI=1S/C15H20O4/c1-10-6-4-5-7-11-8-15(9-12(10)11,13(16)18-2)14(17)19-3/h5,7,11H,4,6,8-9H2,1-3H3
InChIKeyGOIQYOIRIIAQIZ-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10857592
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
CID 10969312
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 11108211) is dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)CCC=CC2C1.
What is the InChIKey of dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is GOIQYOIRIIAQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-6-4-5-7-11-8-15(9-12(10)11,13(16)18-2)14(17)19-3/h5,7,11H,4,6,8-9H2,1-3H3.
What are the key properties of dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 11108211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).