methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate

C12H12O3 — CID 86053832

IUPACmethyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
SMILESCOC(=O)C1=CC2C=CC=CC(C1)C2=O
InChIInChI=1S/C12H12O3/c1-15-12(14)10-6-8-4-2-3-5-9(7-10)11(8)13/h2-6,8-9H,7H2,1H3
InChIKeySTEUHJNZEJIZNF-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.42
Rot. Bonds1

About methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate

methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate (PubChem CID 86053832) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
PubChem CID86053832
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
SMILESCOC(=O)C1=CC2C=CC=CC(C1)C2=O
InChIInChI=1S/C12H12O3/c1-15-12(14)10-6-8-4-2-3-5-9(7-10)11(8)13/h2-6,8-9H,7H2,1H3
InChIKeySTEUHJNZEJIZNF-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 16756813
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CID 90367071
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
CID 13082853
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
methyl 2-hydroxy-2,3-dihydrothiophene-4-carboxylate
CID 158414718
methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
CID 58633239
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
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methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 123847160
methyl 4-methyl-3-oxocyclohexene-1-carboxylate
CID 12943252
methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
CID 146177845

Frequently Asked Questions

What is the IUPAC name of methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate?
The IUPAC name of methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate (CID 86053832) is methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate.
What is the SMILES notation for methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate?
The canonical SMILES for methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate is COC(=O)C1=CC2C=CC=CC(C1)C2=O.
What is the InChIKey of methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate?
The InChIKey is STEUHJNZEJIZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-12(14)10-6-8-4-2-3-5-9(7-10)11(8)13/h2-6,8-9H,7H2,1H3.
What are the key properties of methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate?
methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate is sourced from PubChem (CID 86053832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).