dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate

C15H22O4 — CID 15369601

IUPACdimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CCCCC2C1
InChIInChI=1S/C15H22O4/c1-10-6-4-5-7-11-8-15(9-12(10)11,13(16)18-2)14(17)19-3/h11H,4-9H2,1-3H3
InChIKeyJHFCZKWYOJYDOL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds2

About dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate

dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 15369601) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
PubChem CID15369601
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CCCCC2C1
InChIInChI=1S/C15H22O4/c1-10-6-4-5-7-11-8-15(9-12(10)11,13(16)18-2)14(17)19-3/h11H,4-9H2,1-3H3
InChIKeyJHFCZKWYOJYDOL-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.62
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

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
Dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate
CID 10890029
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
Dimethyl 3,4-diethylcyclopent-2-ene-1,1-dicarboxylate
CID 11021018
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11108211
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 11381390
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate (CID 15369601) is dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)CCCCC2C1.
What is the InChIKey of dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is JHFCZKWYOJYDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-6-4-5-7-11-8-15(9-12(10)11,13(16)18-2)14(17)19-3/h11H,4-9H2,1-3H3.
What are the key properties of dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate?
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.62, 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,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 15369601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).