dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate

C21H30O5 — CID 101396219

IUPACdimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCCC1(CC)CC(=O)/C(C)=C2/CC(C(=O)OC)(C(=O)OC)C/C2=C(\C)C1
InChIInChI=1S/C21H30O5/c1-7-20(8-2)9-13(3)15-10-21(18(23)25-5,19(24)26-6)11-16(15)14(4)17(22)12-20/h7-12H2,1-6H3/b15-13-,16-14-
InChIKeyCTWUNMLYULUOQZ-VMNXYWKNSA-N
MW362.47 g/mol
LogP3.91
Rot. Bonds4

About dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 101396219) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID101396219
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namedimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCCC1(CC)CC(=O)/C(C)=C2/CC(C(=O)OC)(C(=O)OC)C/C2=C(\C)C1
InChIInChI=1S/C21H30O5/c1-7-20(8-2)9-13(3)15-10-21(18(23)25-5,19(24)26-6)11-16(15)14(4)17(22)12-20/h7-12H2,1-6H3/b15-13-,16-14-
InChIKeyCTWUNMLYULUOQZ-VMNXYWKNSA-N
XLogP3.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 101396219) is dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate is CCC1(CC)CC(=O)/C(C)=C2/CC(C(=O)OC)(C(=O)OC)C/C2=C(\C)C1.
What is the InChIKey of dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is CTWUNMLYULUOQZ-VMNXYWKNSA-N. The full InChI is InChI=1S/C21H30O5/c1-7-20(8-2)9-13(3)15-10-21(18(23)25-5,19(24)26-6)11-16(15)14(4)17(22)12-20/h7-12H2,1-6H3/b15-13-,16-14-.
What are the key properties of dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aZ,9Z)-6,6-diethyl-4,9-dimethyl-8-oxo-1,3,5,7-tetrahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 101396219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).