dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate

C16H22O4 — CID 135062338

IUPACdimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(C)(C)CC=C[C@@H]2C1
InChIInChI=1S/C16H22O4/c1-15(2)7-5-6-11-9-16(13(17)19-3,14(18)20-4)10-12(11)8-15/h5-6,8,11H,7,9-10H2,1-4H3/t11-/m1/s1
InChIKeyNVLJJALJGQQFSL-LLVKDONJSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds2

About dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate

dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate (PubChem CID 135062338) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
PubChem CID135062338
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(C)(C)CC=C[C@@H]2C1
InChIInChI=1S/C16H22O4/c1-15(2)7-5-6-11-9-16(13(17)19-3,14(18)20-4)10-12(11)8-15/h5-6,8,11H,7,9-10H2,1-4H3/t11-/m1/s1
InChIKeyNVLJJALJGQQFSL-LLVKDONJSA-N
XLogP2.64
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 ≤ 52.64
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 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
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
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
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate (CID 135062338) is dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC(C)(C)CC=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The InChIKey is NVLJJALJGQQFSL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2)7-5-6-11-9-16(13(17)19-3,14(18)20-4)10-12(11)8-15/h5-6,8,11H,7,9-10H2,1-4H3/t11-/m1/s1.
What are the key properties of dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 135062338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).