dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate

C18H20O4 — CID 102454087

IUPACdimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C2=CCC2(C)C1
InChIInChI=1S/C18H20O4/c1-17-9-8-14(17)13-7-5-4-6-12(13)10-18(11-17,15(19)21-2)16(20)22-3/h4-8H,9-11H2,1-3H3
InChIKeyZTXNFWFQPVRJPE-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.76
Rot. Bonds2

About dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate

dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate (PubChem CID 102454087) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate
PubChem CID102454087
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namedimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C2=CCC2(C)C1
InChIInChI=1S/C18H20O4/c1-17-9-8-14(17)13-7-5-4-6-12(13)10-18(11-17,15(19)21-2)16(20)22-3/h4-8H,9-11H2,1-3H3
InChIKeyZTXNFWFQPVRJPE-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate?
The IUPAC name of dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate (CID 102454087) is dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate?
The canonical SMILES for dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2C2=CCC2(C)C1.
What is the InChIKey of dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate?
The InChIKey is ZTXNFWFQPVRJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-17-9-8-14(17)13-7-5-4-6-12(13)10-18(11-17,15(19)21-2)16(20)22-3/h4-8H,9-11H2,1-3H3.
What are the key properties of dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate?
dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate has a molecular weight of 300.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyltricyclo[7.4.0.02,5]trideca-1(13),2,9,11-tetraene-7,7-dicarboxylate is sourced from PubChem (CID 102454087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).