dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate

C17H24O4 — CID 100977436

IUPACdimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCCC(=C(C)C)[C@H]2C1
InChIInChI=1S/C17H24O4/c1-11(2)13-8-6-5-7-12-9-17(10-14(12)13,15(18)20-3)16(19)21-4/h5,7,12,14H,6,8-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyCKNCWOALQDCYKJ-OCCSQVGLSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds2

About dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate

dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate (PubChem CID 100977436) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
PubChem CID100977436
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCCC(=C(C)C)[C@H]2C1
InChIInChI=1S/C17H24O4/c1-11(2)13-8-6-5-7-12-9-17(10-14(12)13,15(18)20-3)16(19)21-4/h5,7,12,14H,6,8-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyCKNCWOALQDCYKJ-OCCSQVGLSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
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 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 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-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
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
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,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate (CID 100977436) is dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=CCCC(=C(C)C)[C@H]2C1.
What is the InChIKey of dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is CKNCWOALQDCYKJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)13-8-6-5-7-12-9-17(10-14(12)13,15(18)20-3)16(19)21-4/h5,7,12,14H,6,8-10H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 100977436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).