dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C16H22O4 — CID 15191112

IUPACdimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CCC=C(C)C2C1
InChIInChI=1S/C16H22O4/c1-10-6-5-7-11(2)13-9-16(8-12(10)13,14(17)19-3)15(18)20-4/h6,12H,5,7-9H2,1-4H3
InChIKeyBYEVZTWWJOAGHH-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds2

About dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 15191112) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID15191112
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CCC=C(C)C2C1
InChIInChI=1S/C16H22O4/c1-10-6-5-7-11(2)13-9-16(8-12(10)13,14(17)19-3)15(18)20-4/h6,12H,5,7-9H2,1-4H3
InChIKeyBYEVZTWWJOAGHH-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
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'}

Analyze dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
CID 10859918
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
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 15191112) is dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)CCC=C(C)C2C1.
What is the InChIKey of dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is BYEVZTWWJOAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-6-5-7-11(2)13-9-16(8-12(10)13,14(17)19-3)15(18)20-4/h6,12H,5,7-9H2,1-4H3.
What are the key properties of dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 15191112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).