diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C16H22O4 — CID 135061607

IUPACdiethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CCCC=C[C@@H]2C1
InChIInChI=1S/C16H22O4/c1-3-19-14(17)16(15(18)20-4-2)10-12-8-6-5-7-9-13(12)11-16/h6,8-9,12H,3-5,7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyZNLVBMXUKHVOQY-GFCCVEGCSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds4

About diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 135061607) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID135061607
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CCCC=C[C@@H]2C1
InChIInChI=1S/C16H22O4/c1-3-19-14(17)16(15(18)20-4-2)10-12-8-6-5-7-9-13(12)11-16/h6,8-9,12H,3-5,7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyZNLVBMXUKHVOQY-GFCCVEGCSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

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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
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
Diethyl 3-methylcyclohept-3-ene-1,1-dicarboxylate
CID 10658602

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 135061607) is diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CCCC=C[C@@H]2C1.
What is the InChIKey of diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is ZNLVBMXUKHVOQY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-19-14(17)16(15(18)20-4-2)10-12-8-6-5-7-9-13(12)11-16/h6,8-9,12H,3-5,7,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 135061607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).