methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate

C12H10O4 — CID 134945864

IUPACmethyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
SMILESCOC(=O)C1=CC2C3C(=O)C=CC(=O)C3C12
InChIInChI=1S/C12H10O4/c1-16-12(15)6-4-5-9(6)11-8(14)3-2-7(13)10(5)11/h2-5,9-11H,1H3
InChIKeyKHVRDTUUJUWQCR-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.29
Rot. Bonds1

About methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate

methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate (PubChem CID 134945864) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
PubChem CID134945864
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namemethyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
SMILESCOC(=O)C1=CC2C3C(=O)C=CC(=O)C3C12
InChIInChI=1S/C12H10O4/c1-16-12(15)6-4-5-9(6)11-8(14)3-2-7(13)10(5)11/h2-5,9-11H,1H3
InChIKeyKHVRDTUUJUWQCR-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate?
The IUPAC name of methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate (CID 134945864) is methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate.
What is the SMILES notation for methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate?
The canonical SMILES for methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate is COC(=O)C1=CC2C3C(=O)C=CC(=O)C3C12.
What is the InChIKey of methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate?
The InChIKey is KHVRDTUUJUWQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-16-12(15)6-4-5-9(6)11-8(14)3-2-7(13)10(5)11/h2-5,9-11H,1H3.
What are the key properties of methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate?
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate is sourced from PubChem (CID 134945864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).