dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate

C16H20O5 — CID 73330314

IUPACdimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)C2=C(CCC(=O)CC2)C1
InChIInChI=1S/C16H20O5/c1-9-12-7-6-11(17)5-4-10(12)8-13(15(18)20-2)14(9)16(19)21-3/h9H,4-8H2,1-3H3
InChIKeyHFKQMHCVAVQIGH-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.11
Rot. Bonds2

About dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate

dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate (PubChem CID 73330314) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate
PubChem CID73330314
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)C2=C(CCC(=O)CC2)C1
InChIInChI=1S/C16H20O5/c1-9-12-7-6-11(17)5-4-10(12)8-13(15(18)20-2)14(9)16(19)21-3/h9H,4-8H2,1-3H3
InChIKeyHFKQMHCVAVQIGH-UHFFFAOYSA-N
XLogP2.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate (CID 73330314) is dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C)C2=C(CCC(=O)CC2)C1.
What is the InChIKey of dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
The InChIKey is HFKQMHCVAVQIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-12-7-6-11(17)5-4-10(12)8-13(15(18)20-2)14(9)16(19)21-3/h9H,4-8H2,1-3H3.
What are the key properties of dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate?
dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-2,3-dicarboxylate is sourced from PubChem (CID 73330314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).