dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate

C17H22O5 — CID 139262203

IUPACdimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CC(C(C)=O)=CCC2CC(C(=O)OC)(C(=O)OC)CC12
InChIInChI=1S/C17H22O5/c1-10-7-12(11(2)18)5-6-13-8-17(9-14(10)13,15(19)21-3)16(20)22-4/h5,13-14H,1,6-9H2,2-4H3
InChIKeyOQLFIQVQHQFFAL-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.21
Rot. Bonds3

About dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate

dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate (PubChem CID 139262203) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
PubChem CID139262203
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CC(C(C)=O)=CCC2CC(C(=O)OC)(C(=O)OC)CC12
InChIInChI=1S/C17H22O5/c1-10-7-12(11(2)18)5-6-13-8-17(9-14(10)13,15(19)21-3)16(20)22-4/h5,13-14H,1,6-9H2,2-4H3
InChIKeyOQLFIQVQHQFFAL-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate (CID 139262203) is dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate is C=C1CC(C(C)=O)=CCC2CC(C(=O)OC)(C(=O)OC)CC12.
What is the InChIKey of dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is OQLFIQVQHQFFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-7-12(11(2)18)5-6-13-8-17(9-14(10)13,15(19)21-3)16(20)22-4/h5,13-14H,1,6-9H2,2-4H3.
What are the key properties of dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 139262203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).